3-(1H-benzimidazol-2-yl)propanoate

C10H9N2O2- — CID 4739543

IUPAC3-(1H-benzimidazol-2-yl)propanoate
SMILESO=C([O-])CCc1nc2ccccc2[nH]1
InChIInChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)/p-1
InChIKeyXYWJNTOURDMTPI-UHFFFAOYSA-M
MW189.19 g/mol
LogP0.25
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)propanoate

3-(1H-benzimidazol-2-yl)propanoate (PubChem CID 4739543) has the molecular formula C10H9N2O2- and a molecular weight of 189.19 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)propanoate
PubChem CID4739543
Molecular FormulaC10H9N2O2-
Molecular Weight189.19 g/mol
Exact Mass189.07
IUPAC Name3-(1H-benzimidazol-2-yl)propanoate
SMILESO=C([O-])CCc1nc2ccccc2[nH]1
InChIInChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)/p-1
InChIKeyXYWJNTOURDMTPI-UHFFFAOYSA-M
XLogP0.25
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11984
Benzimidazole, 2-butyl-
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2-(Trifluoromethyl)-1H-benzimidazole
CID 67560
2-Ethylbenzimidazole
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1-(1H-Benzimidazol-2-yl)ethanone
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2-Benzimidazolecarboxylic acid
CID 233240
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2-tert-Butylbenzimidazole
CID 32366

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)propanoate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)propanoate (CID 4739543) is 3-(1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)propanoate is O=C([O-])CCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)propanoate?
The InChIKey is XYWJNTOURDMTPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)/p-1.
What are the key properties of 3-(1H-benzimidazol-2-yl)propanoate?
3-(1H-benzimidazol-2-yl)propanoate has a molecular weight of 189.19 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 4739543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).