2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid

C15H16N2O3 — CID 82777763

IUPAC2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1C1CC2CCC1O2
InChIInChI=1S/C15H16N2O3/c1-8-16-11-4-2-9(15(18)19)6-12(11)17(8)13-7-10-3-5-14(13)20-10/h2,4,6,10,13-14H,3,5,7H2,1H3,(H,18,19)
InChIKeyPCIWVXOVGPGTCD-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.54
Rot. Bonds2

About 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid

2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 82777763) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID82777763
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1C1CC2CCC1O2
InChIInChI=1S/C15H16N2O3/c1-8-16-11-4-2-9(15(18)19)6-12(11)17(8)13-7-10-3-5-14(13)20-10/h2,4,6,10,13-14H,3,5,7H2,1H3,(H,18,19)
InChIKeyPCIWVXOVGPGTCD-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid (CID 82777763) is 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1C1CC2CCC1O2.
What is the InChIKey of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is PCIWVXOVGPGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-8-16-11-4-2-9(15(18)19)6-12(11)17(8)13-7-10-3-5-14(13)20-10/h2,4,6,10,13-14H,3,5,7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid?
2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82777763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).