Standard Compound Records

Database Entry: cq_11312

2D-Structure

3D-Structure

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Basic Information

Name:3-NITROTOLUENE
Synonyms:3-NITROTOLUENE;1-methyl-3-nitro-benzene
Molecular Weight:137.13598
Formula:C7H7NO2
CAS:
Isomeric SMILES:Cc1cccc(c1)N(=O)=O
Canonical SMILES:Cc1cccc(c1)[N+]([O-])=O
InChI:InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:7422
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|3NT|
MetaCyc ID:|3-NITROTOLUENE|
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
1C4151213,12,1766139.5N_AN_AN_A
2C3131015,14,455125.5N_AN_AN_A
3C4141113,11,1677148.0N_AN_AN_A
4C311814,10,244121.0N_AN_AN_A
5C310711,12,122129.5N_AN_AN_A
6C312915,10,333135.0N_AN_AN_A
7C1171415,5,6,71123.3N_AN_AN_A
8N161314,8,988N_AN_AN_AN_A
9O861699N_AN_AN_AN_A
10O9616109N_AN_AN_AN_A
11H4413N_AN_A7.99N_AN_AN_A
12H2211N_AN_A8.16N_AN_AN_A
13H1110N_AN_A7.4N_AN_AN_A
14H3312N_AN_A7.38N_AN_AN_A
15H5517N_AN_A2.35N_AN_AN_A
16H6517N_AN_A2.35N_AN_AN_A
17H7517N_AN_A2.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:137.047678474
C13N14 Mass data:144.071162339
C12N15 Mass data:138.044713367
C13N15 Mass data:145.068197232

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb;biocyc
Similar Structure:
Comments: