3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride

C12H14ClN2O2- — CID 53347020

IUPAC3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
SMILESCCc1nc2ccccc2n1CCC(=O)O.[Cl-]
InChIInChI=1S/C12H14N2O2.ClH/c1-2-11-13-9-5-3-4-6-10(9)14(11)8-7-12(15)16;/h3-6H,2,7-8H2,1H3,(H,15,16);1H/p-1
InChIKeyKUPWRBLAMPWRDS-UHFFFAOYSA-M
MW253.71 g/mol
LogP-0.92
Rot. Bonds4

About 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride

3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride (PubChem CID 53347020) has the molecular formula C12H14ClN2O2- and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride.

Molecular Properties

Compound Name3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
PubChem CID53347020
Molecular FormulaC12H14ClN2O2-
Molecular Weight253.71 g/mol
Exact Mass253.07
IUPAC Name3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
SMILESCCc1nc2ccccc2n1CCC(=O)O.[Cl-]
InChIInChI=1S/C12H14N2O2.ClH/c1-2-11-13-9-5-3-4-6-10(9)14(11)8-7-12(15)16;/h3-6H,2,7-8H2,1H3,(H,15,16);1H/p-1
InChIKeyKUPWRBLAMPWRDS-UHFFFAOYSA-M
XLogP-0.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
CID 82310964
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
3-(5-bromo-2-ethylbenzimidazol-1-yl)propanoic acid
CID 84815767
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
3-[2-(2-methylpyrazol-3-yl)benzimidazol-1-yl]propanoic acid
CID 62920129
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
3-[2-(2-methylbutan-2-yl)benzimidazol-1-yl]propanoic acid
CID 62677103
3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid
CID 55111666
3-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144857

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride?
The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride (CID 53347020) is 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride.
What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride?
The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride is CCc1nc2ccccc2n1CCC(=O)O.[Cl-].
What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride?
The InChIKey is KUPWRBLAMPWRDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-2-11-13-9-5-3-4-6-10(9)14(11)8-7-12(15)16;/h3-6H,2,7-8H2,1H3,(H,15,16);1H/p-1.
What are the key properties of 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride?
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride has a molecular weight of 253.71 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride is sourced from PubChem (CID 53347020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).