3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid

C13H15ClN2O2 — CID 54920211

IUPAC3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid
SMILESCC(C)n1c(CCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2O2/c1-8(2)16-11(6-7-12(17)18)15-10-5-3-4-9(14)13(10)16/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyQLPIUIWVPJWOEM-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.29
Rot. Bonds4

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

3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid (PubChem CID 54920211) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid
PubChem CID54920211
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid
SMILESCC(C)n1c(CCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2O2/c1-8(2)16-11(6-7-12(17)18)15-10-5-3-4-9(14)13(10)16/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyQLPIUIWVPJWOEM-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.29
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-propan-2-ylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid (CID 54920211) is 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid is CC(C)n1c(CCC(=O)O)nc2cccc(Cl)c21.
What is the InChIKey of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid?
The InChIKey is QLPIUIWVPJWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8(2)16-11(6-7-12(17)18)15-10-5-3-4-9(14)13(10)16/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid?
3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid has a molecular weight of 266.73 g/mol, XLogP of 3.29, 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-propan-2-ylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 54920211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).