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16293-12-2 molecular structure
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1-N,1-N-dimethyl-3-nitrobenzene-1,4-diamine

ChemBase ID: 76449
Molecular Formular: C8H11N3O2
Molecular Mass: 181.19184
Monoisotopic Mass: 181.08512661
SMILES and InChIs

SMILES:
N(c1cc(c(cc1)N)[N+](=O)[O-])(C)C
Canonical SMILES:
CN(c1ccc(c(c1)[N+](=O)[O-])N)C
InChI:
InChI=1S/C8H11N3O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,9H2,1-2H3
InChIKey:
COWGRITUYIECBW-UHFFFAOYSA-N

Cite this record

CBID:76449 http://www.chembase.cn/molecule-76449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N-dimethyl-3-nitrobenzene-1,4-diamine
N1,N1-dimethyl-3-nitrobenzene-1,4-diamine
IUPAC Traditional name
1-N,1-N-dimethyl-3-nitrobenzene-1,4-diamine
N1,N1-dimethyl-3-nitrobenzene-1,4-diamine
Synonyms
N1,N1-Dimethyl-3-nitrobenzene-1,4-diamine
2-Amino-5-(dimethylamino)nitrobenzene
4-(Dimethylamino)-2-nitroaniline
N1,N1-DiMethyl-3-nitrobenzene-1,4-diaMine
CAS Number
16293-12-2
MDL Number
MFCD00845876
PubChem SID
162041353
PubChem CID
2733452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.78322  H Acceptors
H Donor LogD (pH = 5.5) 1.8370523 
LogD (pH = 7.4) 1.8422809  Log P 1.8423479 
Molar Refractivity 51.5075 cm3 Polarizability 18.181273 Å3
Polar Surface Area 72.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-122°C expand Show data source
Storage Warning
Toxic expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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