4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid

C13H15ClN2O2 — CID 62933636

IUPAC4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2cccc(Cl)c2n1C
InChIInChI=1S/C13H15ClN2O2/c1-8(7-12(17)18)6-11-15-10-5-3-4-9(14)13(10)16(11)2/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyAAAGYTWJXOWCNP-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.88
Rot. Bonds4

About 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid

4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid (PubChem CID 62933636) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
PubChem CID62933636
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2cccc(Cl)c2n1C
InChIInChI=1S/C13H15ClN2O2/c1-8(7-12(17)18)6-11-15-10-5-3-4-9(14)13(10)16(11)2/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyAAAGYTWJXOWCNP-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid (CID 62933636) is 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc2cccc(Cl)c2n1C.
What is the InChIKey of 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
The InChIKey is AAAGYTWJXOWCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8(7-12(17)18)6-11-15-10-5-3-4-9(14)13(10)16(11)2/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid has a molecular weight of 266.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62933636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).