2,6-diamino-3H-benzimidazole-5-carbonitrile

C8H7N5 — CID 131192182

IUPAC2,6-diamino-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(N)nc2cc1N
InChIInChI=1S/C8H7N5/c9-3-4-1-6-7(2-5(4)10)13-8(11)12-6/h1-2H,10H2,(H3,11,12,13)
InChIKeyLETVJFFNMQAJEZ-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.60
Rot. Bonds

About 2,6-diamino-3H-benzimidazole-5-carbonitrile

2,6-diamino-3H-benzimidazole-5-carbonitrile (PubChem CID 131192182) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 2,6-diamino-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2,6-diamino-3H-benzimidazole-5-carbonitrile
PubChem CID131192182
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name2,6-diamino-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(N)nc2cc1N
InChIInChI=1S/C8H7N5/c9-3-4-1-6-7(2-5(4)10)13-8(11)12-6/h1-2H,10H2,(H3,11,12,13)
InChIKeyLETVJFFNMQAJEZ-UHFFFAOYSA-N
XLogP0.60
TPSA104.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,6-diamino-3H-benzimidazole-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2,6-diamino-3H-benzimidazole-5-carbonitrile (CID 131192182) is 2,6-diamino-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2,6-diamino-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2,6-diamino-3H-benzimidazole-5-carbonitrile is N#Cc1cc2[nH]c(N)nc2cc1N.
What is the InChIKey of 2,6-diamino-3H-benzimidazole-5-carbonitrile?
The InChIKey is LETVJFFNMQAJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c9-3-4-1-6-7(2-5(4)10)13-8(11)12-6/h1-2H,10H2,(H3,11,12,13).
What are the key properties of 2,6-diamino-3H-benzimidazole-5-carbonitrile?
2,6-diamino-3H-benzimidazole-5-carbonitrile has a molecular weight of 173.18 g/mol, XLogP of 0.60, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 131192182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).