Standard Compound Records

Database Entry: cq_01505

2D-Structure

3D-Structure

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Basic Information

Name:Isonicotineamide
Synonyms:Isonicotineamide;1453-82-3;4-Carbamoylpyridine;4-PYRIDINECARBOXAMIDE;5-22-02-00195 (Beilstein Handbook Reference);BRN 0002173;EINECS 215-926-2;Isonicotinamide;Isonicotinic acid amide;gamma-Pyridinecarboxamide;isonicotinamide;pyridine-4-carboxamide
Molecular Weight:122.12464
Formula:C6H6N2O
CAS:1453-82-3
Isomeric SMILES:C1=CN=CC=C1C(=O)N
Canonical SMILES:C1=CN=CC=C1C(=O)N
InChI:InChI=1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
Experimental Water Solubility:
Predicted Water Solubility:1.71E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):-0.28 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.49 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02421
PubChem SID:158392
PubChem CID:15074
ChemIDplus:001453823
CHEBI:6031
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313910,15,511123.0N_AN_AN_A
2C314911,15,621123.0N_AN_AN_A
3C310713,8,333149.5N_AN_AN_A
4C311714,8,443149.5N_AN_AN_A
5C4151013,14,1255141.0N_AN_AN_A
6C412815,9,766168.0N_AN_AN_A
7N9612,1,277N_AN_AN_AN_A
8N8510,1188N_AN_AN_AN_A
9O741299N_AN_AN_AN_A
10H5313N_AN_A7.96N_AN_AN_A
11H6314N_AN_A7.96N_AN_AN_A
12H3210N_AN_A8.77N_AN_AN_A
13H4211N_AN_A8.77N_AN_AN_A
14H119N_AN_A7.85N_AN_AN_A
15H219N_AN_A7.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:122.048012825
C13N14 Mass data:128.068141852
C12N15 Mass data:124.042082611
C13N15 Mass data:130.062211638

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: