1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid

C15H18N2O2 — CID 43322785

IUPAC1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)n1c(C2CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O2/c1-15(2,3)17-12-7-6-10(14(18)19)8-11(12)16-13(17)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyAYNIOQHKUSJHDB-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.37
Rot. Bonds2

About 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid

1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid (PubChem CID 43322785) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid
PubChem CID43322785
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)n1c(C2CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O2/c1-15(2,3)17-12-7-6-10(14(18)19)8-11(12)16-13(17)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyAYNIOQHKUSJHDB-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid (CID 43322785) is 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid is CC(C)(C)n1c(C2CC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid?
The InChIKey is AYNIOQHKUSJHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)17-12-7-6-10(14(18)19)8-11(12)16-13(17)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid?
1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 43322785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).