Standard Compound Records

Database Entry: cq_01413

2D-Structure

3D-Structure

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Basic Information

Name:4-Nitrocatechol
Synonyms:4-Nitrocatechol;3316-09-4;4-NITROPYROCATECHOL;EINECS 222-009-0;NSC 80651;4-nitrobenzene-1,2-diol
Molecular Weight:155.1082
Formula:C6H5NO4
CAS:3316-09-4
Isomeric SMILES:C1=CC(=O)C(=O)C=C1N(O)O
Canonical SMILES:C1=CC(=O)C(=O)C=C1N(O)O
InChI:InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
Experimental Water Solubility:
Predicted Water Solubility:1.05E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.66 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.05 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02235
PubChem SID:161710
PubChem CID:1751
ChemIDplus:003316094
CHEBI:16318
HMDB:
PDB Component ID:|4NC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_Nitrocatechol|

NMR related

MMCD Experimental_NMR: expnmr_00267 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4161413,12,1044172.5N_AN_AN_A
2C3131116,15,53383.1N_AN_AN_A
3C3121016,11,411144.0N_AN_AN_A
4N10816,8,977N_AN_AN_AN_A
5C4151313,14,766180.5N_AN_AN_A
6C311912,14,322115.5N_AN_AN_A
7O8710,11010N_AN_AN_AN_A
8O9710,21110N_AN_AN_AN_A
9C4141215,11,655180.5N_AN_AN_A
10O761599N_AN_AN_AN_A
11O651488N_AN_AN_AN_A
12H5413N_AN_A5.0N_AN_AN_A
13H4312N_AN_A7.23N_AN_AN_A
14H3211N_AN_A6.26N_AN_AN_A
15H118N_AN_A2.0N_AN_AN_A
16H219N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:155.021857654
C13N14 Mass data:161.041986681
C12N15 Mass data:156.018892547
C13N15 Mass data:162.039021574

Miscellanea

Order_Status:DONE
Organism:ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bja; bld; bli; bmb; bme; bms; bpe; bsu; btk; ccr; cef; cel; cgb; cgl; cjk; cme; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dme; dmgr; dncr; dtni; dyli; eath; eba; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gvi; map; mbo; mca; mle; mlo; mpa; mtc; mtu; nfa; nph; oih; pae; plu; pmt; ppu; psp; rba; rpa; rso; rsp; sco; sil; sma; sme; spa; spb; spo; spz; sto; syc; syn; syw; tcr; tfu; xac; xcb; xcc; xfa; xft; abo; azo; bmf; bpm; bxe; emte; fal; fra; ftf; fth; gfo; hwa; ko; lma; lsa; lsl; mav; msm; osa; pat; pen; pol; rde; reh; ret; rfr; rha; rme; rpb; rpc; sph; spi; spj; spk; syd; syf; syg; tbr; xcv; afm; aor; bay; bbt; bpl; bra; cbo; cmi; ece; ecs; ftw; mbb; nar; rpd; rpe; sen; sfv; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: