3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid

C13H14N2O3 — CID 82790564

IUPAC3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1C1CC(O)C1
InChIInChI=1S/C13H14N2O3/c1-7-14-11-3-2-8(13(17)18)4-12(11)15(7)9-5-10(16)6-9/h2-4,9-10,16H,5-6H2,1H3,(H,17,18)
InChIKeyPHFMNTRDFXZVKS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.74
Rot. Bonds2

About 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid

3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 82790564) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID82790564
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1C1CC(O)C1
InChIInChI=1S/C13H14N2O3/c1-7-14-11-3-2-8(13(17)18)4-12(11)15(7)9-5-10(16)6-9/h2-4,9-10,16H,5-6H2,1H3,(H,17,18)
InChIKeyPHFMNTRDFXZVKS-UHFFFAOYSA-N
XLogP1.74
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid (CID 82790564) is 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1C1CC(O)C1.
What is the InChIKey of 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is PHFMNTRDFXZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-14-11-3-2-8(13(17)18)4-12(11)15(7)9-5-10(16)6-9/h2-4,9-10,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid?
3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxycyclobutyl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).