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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Related Compounds

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CID 60783679
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CID 43667658
4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
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7-chloro-2-(2-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
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2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
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3-(2-amino-7-chlorobenzimidazol-1-yl)propanoic acid
CID 84736897
7-chloro-2-(2-chloroethyl)-1-(1-pyridin-2-ylethyl)benzimidazole
CID 43667598
3-amino-3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 61230072
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
7-chloro-2-(2-chloroethyl)-1-[1-(5-chlorothiophen-2-yl)ethyl]benzimidazole
CID 63547181
7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545399
3-(2-carboxyethyl)-8-chloroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255108

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).