2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid

C14H17N3O3 — CID 123935136

IUPAC2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid
SMILESNc1nc2cc(C(=O)O)ccc2n1C1CCC(O)CC1
InChIInChI=1S/C14H17N3O3/c15-14-16-11-7-8(13(19)20)1-6-12(11)17(14)9-2-4-10(18)5-3-9/h1,6-7,9-10,18H,2-5H2,(H2,15,16)(H,19,20)
InChIKeyYFRQTSVMJJPGGS-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.79
Rot. Bonds2

About 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid

2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 123935136) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID123935136
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid
SMILESNc1nc2cc(C(=O)O)ccc2n1C1CCC(O)CC1
InChIInChI=1S/C14H17N3O3/c15-14-16-11-7-8(13(19)20)1-6-12(11)17(14)9-2-4-10(18)5-3-9/h1,6-7,9-10,18H,2-5H2,(H2,15,16)(H,19,20)
InChIKeyYFRQTSVMJJPGGS-UHFFFAOYSA-N
XLogP1.79
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid (CID 123935136) is 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid is Nc1nc2cc(C(=O)O)ccc2n1C1CCC(O)CC1.
What is the InChIKey of 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is YFRQTSVMJJPGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-14-16-11-7-8(13(19)20)1-6-12(11)17(14)9-2-4-10(18)5-3-9/h1,6-7,9-10,18H,2-5H2,(H2,15,16)(H,19,20).
What are the key properties of 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid?
2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-hydroxycyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123935136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).