5-nitro-1H-benzimidazole-2,4-diamine

C7H7N5O2 — CID 131052112

IUPAC5-nitro-1H-benzimidazole-2,4-diamine
SMILESNc1nc2c(N)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C7H7N5O2/c8-5-4(12(13)14)2-1-3-6(5)11-7(9)10-3/h1-2H,8H2,(H3,9,10,11)
InChIKeyWMTUNCRWCNLCGM-UHFFFAOYSA-N
MW193.17 g/mol
LogP0.64
Rot. Bonds1

About 5-nitro-1H-benzimidazole-2,4-diamine

5-nitro-1H-benzimidazole-2,4-diamine (PubChem CID 131052112) has the molecular formula C7H7N5O2 and a molecular weight of 193.17 g/mol. Its IUPAC name is 5-nitro-1H-benzimidazole-2,4-diamine.

Molecular Properties

Compound Name5-nitro-1H-benzimidazole-2,4-diamine
PubChem CID131052112
Molecular FormulaC7H7N5O2
Molecular Weight193.17 g/mol
Exact Mass193.06
IUPAC Name5-nitro-1H-benzimidazole-2,4-diamine
SMILESNc1nc2c(N)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C7H7N5O2/c8-5-4(12(13)14)2-1-3-6(5)11-7(9)10-3/h1-2H,8H2,(H3,9,10,11)
InChIKeyWMTUNCRWCNLCGM-UHFFFAOYSA-N
XLogP0.64
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-nitro-1H-benzimidazole-2,4-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

4-methyl-5-nitro-1H-benzimidazol-2-amine
CID 18400140
7-nitro-3H-benzimidazole-2,4-diamine
CID 137243204
7-nitroquinolin-8-amine
CID 12663942
6-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 133056383
7-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 137286104
2-chloro-4-fluoro-5-nitro-1H-benzimidazole
CID 170904650
2,4-dinitropyridin-3-amine
CID 19034991
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
CID 159261317
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
4,7-dinitro-2H-benzotriazole
CID 54319685
5-chloro-4-methyl-1H-benzimidazol-2-amine
CID 84618510

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-benzimidazole-2,4-diamine?
The IUPAC name of 5-nitro-1H-benzimidazole-2,4-diamine (CID 131052112) is 5-nitro-1H-benzimidazole-2,4-diamine.
What is the SMILES notation for 5-nitro-1H-benzimidazole-2,4-diamine?
The canonical SMILES for 5-nitro-1H-benzimidazole-2,4-diamine is Nc1nc2c(N)c([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 5-nitro-1H-benzimidazole-2,4-diamine?
The InChIKey is WMTUNCRWCNLCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2/c8-5-4(12(13)14)2-1-3-6(5)11-7(9)10-3/h1-2H,8H2,(H3,9,10,11).
What are the key properties of 5-nitro-1H-benzimidazole-2,4-diamine?
5-nitro-1H-benzimidazole-2,4-diamine has a molecular weight of 193.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-benzimidazole-2,4-diamine is sourced from PubChem (CID 131052112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).