2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid

C11H11ClN4O2 — CID 4713627

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN4O2/c1-2-9(11(17)18)16-14-10(13-15-16)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)
InChIKeyDLNRSUKGPPULMW-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.03
Rot. Bonds4

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid

2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid (PubChem CID 4713627) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid
PubChem CID4713627
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN4O2/c1-2-9(11(17)18)16-14-10(13-15-16)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)
InChIKeyDLNRSUKGPPULMW-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid (CID 4713627) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid is CCC(C(=O)O)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid?
The InChIKey is DLNRSUKGPPULMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-2-9(11(17)18)16-14-10(13-15-16)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,17,18).
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid?
2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid has a molecular weight of 266.69 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 4713627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).