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

C7H9N3O2 — CID 54558907

IUPAC3-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCNc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,8H2,1H3
InChIKeyZPDCTLOGEDKMTI-UHFFFAOYSA-N
MW167.17 g/mol
LogP1.22
Rot. Bonds2

About 3-N-methyl-4-nitrobenzene-1,3-diamine

3-N-methyl-4-nitrobenzene-1,3-diamine (PubChem CID 54558907) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-N-methyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-4-nitrobenzene-1,3-diamine
PubChem CID54558907
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCNc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,8H2,1H3
InChIKeyZPDCTLOGEDKMTI-UHFFFAOYSA-N
XLogP1.22
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 164983746
5-amino-2-nitrobenzonitrile
CID 53400683
3-N-morpholin-4-yl-4-nitrobenzene-1,3-diamine
CID 91325508
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
CID 134307322
N-methyl-2-nitro-5-prop-2-enoxyaniline
CID 67485059
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
CID 54436252

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-methyl-4-nitrobenzene-1,3-diamine (CID 54558907) is 3-N-methyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-4-nitrobenzene-1,3-diamine is CNc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-4-nitrobenzene-1,3-diamine?
The InChIKey is ZPDCTLOGEDKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,8H2,1H3.
What are the key properties of 3-N-methyl-4-nitrobenzene-1,3-diamine?
3-N-methyl-4-nitrobenzene-1,3-diamine has a molecular weight of 167.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 54558907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).