Home > Compound List > Compound details
6629-29-4 molecular structure
click picture or here to close

4-methyl-5-nitrobenzene-1,3-diamine

ChemBase ID: 294130
Molecular Formular: C7H9N3O2
Molecular Mass: 167.16526
Monoisotopic Mass: 167.06947654
SMILES and InChIs

SMILES:
Nc1cc([N+](=O)[O-])c(C)c(N)c1
Canonical SMILES:
Nc1cc(N)c(c(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
InChIKey:
DFZSBQYOXAUYCB-UHFFFAOYSA-N

Cite this record

CBID:294130 http://www.chembase.cn/molecule-294130.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-nitrobenzene-1,3-diamine
IUPAC Traditional name
2,4-diamino-6-nitrotoluene
Synonyms
4-Methyl-5-nitrobenzene-1,3-diamine
CAS Number
6629-29-4
PubChem SID
180679661
PubChem CID
96177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7670856  LogD (pH = 7.4) 0.76877785 
Log P 0.7687995  Molar Refractivity 46.8205 cm3
Polarizability 16.28095 Å3 Polar Surface Area 95.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle