5-amino-3-methyl-1H-benzimidazol-2-one

C8H9N3O — CID 45078280

IUPAC5-amino-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(N)cc21
InChIInChI=1S/C8H9N3O/c1-11-7-4-5(9)2-3-6(7)10-8(11)12/h2-4H,9H2,1H3,(H,10,12)
InChIKeyXVUHURUPLDWHPL-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.45
Rot. Bonds

About 5-amino-3-methyl-1H-benzimidazol-2-one

5-amino-3-methyl-1H-benzimidazol-2-one (PubChem CID 45078280) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-amino-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-methyl-1H-benzimidazol-2-one
PubChem CID45078280
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name5-amino-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(N)cc21
InChIInChI=1S/C8H9N3O/c1-11-7-4-5(9)2-3-6(7)10-8(11)12/h2-4H,9H2,1H3,(H,10,12)
InChIKeyXVUHURUPLDWHPL-UHFFFAOYSA-N
XLogP0.45
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-methyl-1H-benzimidazol-2-one (CID 45078280) is 5-amino-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(N)cc21.
What is the InChIKey of 5-amino-3-methyl-1H-benzimidazol-2-one?
The InChIKey is XVUHURUPLDWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-11-7-4-5(9)2-3-6(7)10-8(11)12/h2-4H,9H2,1H3,(H,10,12).
What are the key properties of 5-amino-3-methyl-1H-benzimidazol-2-one?
5-amino-3-methyl-1H-benzimidazol-2-one has a molecular weight of 163.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 45078280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).