2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid

C10H14N2O3 — CID 69106179

IUPAC2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid
SMILESCC1(C)NC2=C(N1)C(=O)CC(C(=O)O)C2
InChIInChI=1S/C10H14N2O3/c1-10(2)11-6-3-5(9(14)15)4-7(13)8(6)12-10/h5,11-12H,3-4H2,1-2H3,(H,14,15)
InChIKeyPUJCQBQILCUFQH-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.19
Rot. Bonds1

About 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid

2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid (PubChem CID 69106179) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid
PubChem CID69106179
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid
SMILESCC1(C)NC2=C(N1)C(=O)CC(C(=O)O)C2
InChIInChI=1S/C10H14N2O3/c1-10(2)11-6-3-5(9(14)15)4-7(13)8(6)12-10/h5,11-12H,3-4H2,1-2H3,(H,14,15)
InChIKeyPUJCQBQILCUFQH-UHFFFAOYSA-N
XLogP0.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid (CID 69106179) is 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid is CC1(C)NC2=C(N1)C(=O)CC(C(=O)O)C2.
What is the InChIKey of 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid?
The InChIKey is PUJCQBQILCUFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-10(2)11-6-3-5(9(14)15)4-7(13)8(6)12-10/h5,11-12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid?
2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-oxo-3,4,5,6-tetrahydro-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 69106179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).