5,6-diamino-3-methyl-1H-benzimidazol-2-one

C8H10N4O — CID 10910122

IUPAC5,6-diamino-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(N)c(N)cc21
InChIInChI=1S/C8H10N4O/c1-12-7-3-5(10)4(9)2-6(7)11-8(12)13/h2-3H,9-10H2,1H3,(H,11,13)
InChIKeyMLAGRNYZSQRCPR-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.03
Rot. Bonds

About 5,6-diamino-3-methyl-1H-benzimidazol-2-one

5,6-diamino-3-methyl-1H-benzimidazol-2-one (PubChem CID 10910122) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 5,6-diamino-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5,6-diamino-3-methyl-1H-benzimidazol-2-one
PubChem CID10910122
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name5,6-diamino-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(N)c(N)cc21
InChIInChI=1S/C8H10N4O/c1-12-7-3-5(10)4(9)2-6(7)11-8(12)13/h2-3H,9-10H2,1H3,(H,11,13)
InChIKeyMLAGRNYZSQRCPR-UHFFFAOYSA-N
XLogP0.03
TPSA89.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-diamino-3-methyl-1H-benzimidazol-2-one 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 5,6-diamino-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5,6-diamino-3-methyl-1H-benzimidazol-2-one (CID 10910122) is 5,6-diamino-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5,6-diamino-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5,6-diamino-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(N)c(N)cc21.
What is the InChIKey of 5,6-diamino-3-methyl-1H-benzimidazol-2-one?
The InChIKey is MLAGRNYZSQRCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-12-7-3-5(10)4(9)2-6(7)11-8(12)13/h2-3H,9-10H2,1H3,(H,11,13).
What are the key properties of 5,6-diamino-3-methyl-1H-benzimidazol-2-one?
5,6-diamino-3-methyl-1H-benzimidazol-2-one has a molecular weight of 178.19 g/mol, XLogP of 0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 10910122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).