3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid

C11H11ClN4O2 — CID 66047456

IUPAC3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H11ClN4O2/c1-7(11(17)18)6-16-10(13-14-15-16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyJKTXEKUVBNQJGK-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.71
Rot. Bonds4

About 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66047456) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66047456
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H11ClN4O2/c1-7(11(17)18)6-16-10(13-14-15-16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyJKTXEKUVBNQJGK-UHFFFAOYSA-N
XLogP1.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66047456) is 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid is CC(Cn1nnnc1-c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is JKTXEKUVBNQJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-7(11(17)18)6-16-10(13-14-15-16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 266.69 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66047456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).