1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C12H10BrClN4O2 — CID 81166862

IUPAC1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2cc(Br)ccc2Cl)CCC1
InChIInChI=1S/C12H10BrClN4O2/c13-7-2-3-9(14)8(6-7)10-15-16-17-18(10)12(11(19)20)4-1-5-12/h2-3,6H,1,4-5H2,(H,19,20)
InChIKeyHWKXTHKRHFCOQL-UHFFFAOYSA-N
MW357.60 g/mol
LogP2.72
Rot. Bonds3

About 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81166862) has the molecular formula C12H10BrClN4O2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81166862
Molecular FormulaC12H10BrClN4O2
Molecular Weight357.60 g/mol
Exact Mass355.97
IUPAC Name1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2cc(Br)ccc2Cl)CCC1
InChIInChI=1S/C12H10BrClN4O2/c13-7-2-3-9(14)8(6-7)10-15-16-17-18(10)12(11(19)20)4-1-5-12/h2-3,6H,1,4-5H2,(H,19,20)
InChIKeyHWKXTHKRHFCOQL-UHFFFAOYSA-N
XLogP2.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81166862) is 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2-c2cc(Br)ccc2Cl)CCC1.
What is the InChIKey of 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is HWKXTHKRHFCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4O2/c13-7-2-3-9(14)8(6-7)10-15-16-17-18(10)12(11(19)20)4-1-5-12/h2-3,6H,1,4-5H2,(H,19,20).
What are the key properties of 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 357.60 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81166862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).