3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid

C13H15ClN2O3 — CID 54772677

IUPAC3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid
SMILESCC(C)n1c(C(O)CC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClN2O3/c1-7(2)16-10-5-8(14)3-4-9(10)15-13(16)11(17)6-12(18)19/h3-5,7,11,17H,6H2,1-2H3,(H,18,19)
InChIKeyHCQAKMDNZDOSKY-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.78
Rot. Bonds4

About 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid

3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid (PubChem CID 54772677) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid
PubChem CID54772677
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid
SMILESCC(C)n1c(C(O)CC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClN2O3/c1-7(2)16-10-5-8(14)3-4-9(10)15-13(16)11(17)6-12(18)19/h3-5,7,11,17H,6H2,1-2H3,(H,18,19)
InChIKeyHCQAKMDNZDOSKY-UHFFFAOYSA-N
XLogP2.78
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid?
The IUPAC name of 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid (CID 54772677) is 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid is CC(C)n1c(C(O)CC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid?
The InChIKey is HCQAKMDNZDOSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7(2)16-10-5-8(14)3-4-9(10)15-13(16)11(17)6-12(18)19/h3-5,7,11,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid?
3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid has a molecular weight of 282.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 54772677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).