2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid

C12H13ClN2O2 — CID 100586866

IUPAC2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CCCl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-2-15-10-4-3-8(12(16)17)7-9(10)14-11(15)5-6-13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyKFFAMXGHJCWFAD-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.54
Rot. Bonds4

About 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid

2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 100586866) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID100586866
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CCCl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-2-15-10-4-3-8(12(16)17)7-9(10)14-11(15)5-6-13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyKFFAMXGHJCWFAD-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
1-(2-acetamidoethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 43552983
2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 80584048
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045779
2-[(2-benzylpiperidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154796933
1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid (CID 100586866) is 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(CCCl)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is KFFAMXGHJCWFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-15-10-4-3-8(12(16)17)7-9(10)14-11(15)5-6-13/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid?
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 100586866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).