1-N,3-dimethyl-5-nitrobenzene-1,2-diamine

C8H11N3O2 — CID 175921943

IUPAC1-N,3-dimethyl-5-nitrobenzene-1,2-diamine
SMILESCNc1cc([N+](=O)[O-])cc(C)c1N
InChIInChI=1S/C8H11N3O2/c1-5-3-6(11(12)13)4-7(10-2)8(5)9/h3-4,10H,9H2,1-2H3
InChIKeyIBNVJXVKTMSZOZ-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.53
Rot. Bonds2

About 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine

1-N,3-dimethyl-5-nitrobenzene-1,2-diamine (PubChem CID 175921943) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,3-dimethyl-5-nitrobenzene-1,2-diamine
PubChem CID175921943
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1-N,3-dimethyl-5-nitrobenzene-1,2-diamine
SMILESCNc1cc([N+](=O)[O-])cc(C)c1N
InChIInChI=1S/C8H11N3O2/c1-5-3-6(11(12)13)4-7(10-2)8(5)9/h3-4,10H,9H2,1-2H3
InChIKeyIBNVJXVKTMSZOZ-UHFFFAOYSA-N
XLogP1.53
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.53
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'}

Analyze 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88964811
CID 88964811
ethane;[2-methyl-6-(methylamino)-4-nitrophenyl] formate
CID 143884541
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-fluoro-3-methyl-5-nitroaniline
CID 130935349
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742

Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine (CID 175921943) is 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine is CNc1cc([N+](=O)[O-])cc(C)c1N.
What is the InChIKey of 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine?
The InChIKey is IBNVJXVKTMSZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-3-6(11(12)13)4-7(10-2)8(5)9/h3-4,10H,9H2,1-2H3.
What are the key properties of 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine?
1-N,3-dimethyl-5-nitrobenzene-1,2-diamine has a molecular weight of 181.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethyl-5-nitrobenzene-1,2-diamine is sourced from PubChem (CID 175921943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).