1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

C13H12BrClN4O2 — CID 107995350

IUPAC1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(Cl)cc2Br)CCC1
InChIInChI=1S/C13H12BrClN4O2/c14-10-6-8(15)2-3-9(10)11-16-17-18-19(11)7-13(12(20)21)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,20,21)
InChIKeyXPTBGPSGUWUCIF-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.01
Rot. Bonds4

About 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 107995350) has the molecular formula C13H12BrClN4O2 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID107995350
Molecular FormulaC13H12BrClN4O2
Molecular Weight371.62 g/mol
Exact Mass369.98
IUPAC Name1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(Cl)cc2Br)CCC1
InChIInChI=1S/C13H12BrClN4O2/c14-10-6-8(15)2-3-9(10)11-16-17-18-19(11)7-13(12(20)21)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,20,21)
InChIKeyXPTBGPSGUWUCIF-UHFFFAOYSA-N
XLogP3.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 107995331
1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447209
1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 114561310
1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115451940
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447259
1-[[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107526438
1-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311517
1-[[5-(2-chlorofuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 106690601
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434677
1-[[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447220
1-[[5-(6-methyl-4-oxo-1H-pyridin-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 136812897

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 107995350) is 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2ccc(Cl)cc2Br)CCC1.
What is the InChIKey of 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XPTBGPSGUWUCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O2/c14-10-6-8(15)2-3-9(10)11-16-17-18-19(11)7-13(12(20)21)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,20,21).
What are the key properties of 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 371.62 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107995350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).