3-propylbenzimidazole-4-carboxylic acid

C11H12N2O2 — CID 82647147

IUPAC3-propylbenzimidazole-4-carboxylic acid
SMILESCCCn1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H12N2O2/c1-2-6-13-7-12-9-5-3-4-8(10(9)13)11(14)15/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyPUKHCPVRTKCXFW-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.14
Rot. Bonds3

About 3-propylbenzimidazole-4-carboxylic acid

3-propylbenzimidazole-4-carboxylic acid (PubChem CID 82647147) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-propylbenzimidazole-4-carboxylic acid
PubChem CID82647147
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-propylbenzimidazole-4-carboxylic acid
SMILESCCCn1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H12N2O2/c1-2-6-13-7-12-9-5-3-4-8(10(9)13)11(14)15/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyPUKHCPVRTKCXFW-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-[2-(methylsulfamoyl)ethyl]benzimidazole-4-carboxylic acid
CID 106339628
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101518
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612

Frequently Asked Questions

What is the IUPAC name of 3-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-propylbenzimidazole-4-carboxylic acid (CID 82647147) is 3-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-propylbenzimidazole-4-carboxylic acid is CCCn1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-propylbenzimidazole-4-carboxylic acid?
The InChIKey is PUKHCPVRTKCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-6-13-7-12-9-5-3-4-8(10(9)13)11(14)15/h3-5,7H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-propylbenzimidazole-4-carboxylic acid?
3-propylbenzimidazole-4-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 82647147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).