1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid

C9H12N2O2 — CID 10773707

IUPAC1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid
SMILESCn1cnc2c1CCC(C(=O)O)C2
InChIInChI=1S/C9H12N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyJUDQSGUUCROTSW-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.61
Rot. Bonds1

About 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid

1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid (PubChem CID 10773707) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid
PubChem CID10773707
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid
SMILESCn1cnc2c1CCC(C(=O)O)C2
InChIInChI=1S/C9H12N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyJUDQSGUUCROTSW-UHFFFAOYSA-N
XLogP0.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid (CID 10773707) is 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid is Cn1cnc2c1CCC(C(=O)O)C2.
What is the InChIKey of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid?
The InChIKey is JUDQSGUUCROTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid?
1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10773707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).