3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid

C12H13ClN2O2 — CID 60783679

IUPAC3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C12H13ClN2O2/c1-2-15-10(6-7-11(16)17)14-9-5-3-4-8(13)12(9)15/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyNZSYWBPGKBKWIQ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.73
Rot. Bonds4

About 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid

3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid (PubChem CID 60783679) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
PubChem CID60783679
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C12H13ClN2O2/c1-2-15-10(6-7-11(16)17)14-9-5-3-4-8(13)12(9)15/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyNZSYWBPGKBKWIQ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid (CID 60783679) is 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid is CCn1c(CCC(=O)O)nc2cccc(Cl)c21.
What is the InChIKey of 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid?
The InChIKey is NZSYWBPGKBKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-15-10(6-7-11(16)17)14-9-5-3-4-8(13)12(9)15/h3-5H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid?
3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 60783679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).