3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid

C12H14N2O2 — CID 79017254

IUPAC3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCCc1ccc2nc(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O2/c1-2-8-3-4-9-10(7-8)14-11(13-9)5-6-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyJPKHMNIFZTWZBY-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.14
Rot. Bonds4

About 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid

3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 79017254) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID79017254
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCCc1ccc2nc(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O2/c1-2-8-3-4-9-10(7-8)14-11(13-9)5-6-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyJPKHMNIFZTWZBY-UHFFFAOYSA-N
XLogP2.14
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337242
4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337190
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
CID 82295246
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
N-[2-(6-ethyl-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337145
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465
6-ethyl-2-(2-methylbutyl)-1H-benzimidazole
CID 114875306
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid (CID 79017254) is 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid is CCc1ccc2nc(CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is JPKHMNIFZTWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-8-3-4-9-10(7-8)14-11(13-9)5-6-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid?
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 79017254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).