1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one

C7H10N2O — CID 22268054

IUPAC1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one
SMILESO=C1NC2CC=CCC2N1
InChIInChI=1S/C7H10N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-2,5-6H,3-4H2,(H2,8,9,10)
InChIKeyDMFQXXPXKJCBTO-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.39
Rot. Bonds

About 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one

1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 22268054) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one
PubChem CID22268054
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one
SMILESO=C1NC2CC=CCC2N1
InChIInChI=1S/C7H10N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-2,5-6H,3-4H2,(H2,8,9,10)
InChIKeyDMFQXXPXKJCBTO-UHFFFAOYSA-N
XLogP0.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,7,7a-hexahydrobenzimidazol-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 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one (CID 22268054) is 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one is O=C1NC2CC=CCC2N1.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is DMFQXXPXKJCBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-2,5-6H,3-4H2,(H2,8,9,10).
What are the key properties of 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one?
1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 22268054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).