5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid

C9H16N2O2 — CID 170905504

IUPAC5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
SMILESCC1CCC2NC(C(=O)O)NC2C1
InChIInChI=1S/C9H16N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h5-8,10-11H,2-4H2,1H3,(H,12,13)
InChIKeyDHBSGUBKRLDJLA-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.15
Rot. Bonds1

About 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid

5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid (PubChem CID 170905504) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
PubChem CID170905504
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
SMILESCC1CCC2NC(C(=O)O)NC2C1
InChIInChI=1S/C9H16N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h5-8,10-11H,2-4H2,1H3,(H,12,13)
InChIKeyDHBSGUBKRLDJLA-UHFFFAOYSA-N
XLogP0.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid 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-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid (CID 170905504) is 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid is CC1CCC2NC(C(=O)O)NC2C1.
What is the InChIKey of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
The InChIKey is DHBSGUBKRLDJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h5-8,10-11H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of 0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 170905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).