Standard Compound Records

Database Entry: cq_10475

2D-Structure

3D-Structure

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Basic Information

Name:3-cyanopyridine
Synonyms:3-cyanopyridine;100-54-9;3-Azabenzonitrile;3-Cyanopyridine;3-Cyjanopirydyna [Polish];3-PYRIDINECARBONITRILE;3-Pyridinecarboxylic acid, nitrile;3-Pyridinenitrile;3-Pyridylcarbonitrile;5-22-02-00115 (Beilstein Handbook Reference);AI3-15766;BRN 0107711;EINECS 202-863-0;HSDB 5335;NSC 17558;Nicotinic acid nitrile;Nicotinonitrile;Nitryl kwasu nikotynowego [Polish];nicotinonitrile;pyridine-3-carbonitrile
Molecular Weight:104.10936
Formula:C6H4N2
CAS:100-54-9
Isomeric SMILES:C1=CC(=CN=C1)C#N
Canonical SMILES:C1=CC(=CN=C1)C#N
InChI:InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
Experimental Water Solubility:1.35E+005 mg/L [KIRK-OTHMER ENCYCL 4th ed 20:645 (1996)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.36 [SANGSTER (1994)]
Predicted LogP(octanol-water):4.73 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:150586
PubChem CID:79
ChemIDplus:000100549
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|3-CYANOPYRIDINE|
UM-BBD ID:
BMRB ID:|3_pyridinecarbonitrile|

NMR related

MMCD Experimental_NMR: expnmr_00640 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H3310N_AN_A7.81N_AN_AN_A
2H4411N_AN_A8.47N_AN_AN_A
3H118N_AN_A9.09N_AN_AN_A
4H229N_AN_A9.22N_AN_AN_A
5C47712,544117.0N_AN_A117.0
6C310103,11,811124.5N_AN_A123.7
7C311114,10,1222140.5N_AN_A139.3
8C3881,10,633154.0N_AN_A153.0
9C3992,12,655153.0N_AN_A152.5
10C412127,11,966110.5N_AN_A109.0
11N55777N_AN_AN_AN_A
12N668,988N_AN_AN_AN_A

Mass Spectra related

C12N14 Mass data:104.037448139
C13N14 Mass data:110.057577166
C12N15 Mass data:106.031517925
C13N15 Mass data:112.051646952

Miscellanea

Order_Status:DONE
Organism:ath_tair; aful2234; aper56636; asp62977; babo262698; bbac264462; bbro518; bfra295405; bjap224911; bmel359391; bpar519; bper520; bpse28450; bsui204722; bthe226186; cace1488; caulo; cdip1717; ceff196164; cglu196627; cpel335992; daro159087; dvul882; ecol83334-1; gvio251221; hhep235279; iloi283942; linn1642; lint189518; llac1360; lmon265669; lpne272624; lxyl281090; mkan190192; mlep1769; mlot381; mthe187420; mxan246197; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; paer287; pmar59919; pmar74547; ppro298386; psp264201; ptor263820; reut264198; rsph272943; saur158878; saur282458; saur282459; save227882; sboy300268; scoe1902; sdys300267; selo269084; sepi176280; sfle198214; smel382; spom246200; spyo160490; spyo186103; ssp84588; stok111955; tcru317025; tthe300852; tvol50339; vpar223926; vvul216895; ypes187410; ypes632; ypse273123
Location:Fridge C UW Box 6 G3
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: