3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one

C8H12N2O — CID 149185446

IUPAC3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one
SMILESCN1C(=O)NC2C=CCCC21
InChIInChI=1S/C8H12N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2,4,6-7H,3,5H2,1H3,(H,9,11)
InChIKeyXBTZUTVOCBJVKB-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.73
Rot. Bonds

About 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one

3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one (PubChem CID 149185446) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one
PubChem CID149185446
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one
SMILESCN1C(=O)NC2C=CCCC21
InChIInChI=1S/C8H12N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2,4,6-7H,3,5H2,1H3,(H,9,11)
InChIKeyXBTZUTVOCBJVKB-UHFFFAOYSA-N
XLogP0.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one (CID 149185446) is 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one is CN1C(=O)NC2C=CCCC21.
What is the InChIKey of 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one?
The InChIKey is XBTZUTVOCBJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2,4,6-7H,3,5H2,1H3,(H,9,11).
What are the key properties of 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one?
3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one has a molecular weight of 152.20 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,4,5,7a-tetrahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 149185446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).