1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one

C8H6BrClN4O — CID 166166409

IUPAC1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(Br)cc2Cl)c1=O
InChIInChI=1S/C8H6BrClN4O/c1-13-8(15)14(12-11-13)7-3-2-5(9)4-6(7)10/h2-4H,1H3
InChIKeyHPQMPUSIZWEYSA-UHFFFAOYSA-N
MW289.52 g/mol
LogP1.38
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one

1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one (PubChem CID 166166409) has the molecular formula C8H6BrClN4O and a molecular weight of 289.52 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one
PubChem CID166166409
Molecular FormulaC8H6BrClN4O
Molecular Weight289.52 g/mol
Exact Mass287.94
IUPAC Name1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(Br)cc2Cl)c1=O
InChIInChI=1S/C8H6BrClN4O/c1-13-8(15)14(12-11-13)7-3-2-5(9)4-6(7)10/h2-4H,1H3
InChIKeyHPQMPUSIZWEYSA-UHFFFAOYSA-N
XLogP1.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.52
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one (CID 166166409) is 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2ccc(Br)cc2Cl)c1=O.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one?
The InChIKey is HPQMPUSIZWEYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN4O/c1-13-8(15)14(12-11-13)7-3-2-5(9)4-6(7)10/h2-4H,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one?
1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one has a molecular weight of 289.52 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 166166409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).