1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone

C11H11BrN4O — CID 107063270

IUPAC1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCc1ccc(C(=O)Cc2nnn(C)n2)cc1Br
InChIInChI=1S/C11H11BrN4O/c1-7-3-4-8(5-9(7)12)10(17)6-11-13-15-16(2)14-11/h3-5H,6H2,1-2H3
InChIKeyXCHVIMXFYHLQDH-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.71
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone

1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107063270) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107063270
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCc1ccc(C(=O)Cc2nnn(C)n2)cc1Br
InChIInChI=1S/C11H11BrN4O/c1-7-3-4-8(5-9(7)12)10(17)6-11-13-15-16(2)14-11/h3-5H,6H2,1-2H3
InChIKeyXCHVIMXFYHLQDH-UHFFFAOYSA-N
XLogP1.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047423
1-(5-bromo-2-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063415
1-(3,4-difluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107046842
1-(5-methylfuran-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063527
1-[4-(aminomethyl)phenyl]-2-(2-methyltetrazol-5-yl)ethanone
CID 107061734
1-(3-bromo-5-chlorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107944902
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyltetrazol-5-yl)ethanone
CID 107063236
1-(2,3-dihydro-1H-indol-5-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107061812
1-(2-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107046873
1-(2,3-dimethylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063250
2-(2-methyltetrazol-5-yl)-1-(1H-pyrazol-4-yl)ethanone
CID 130573080
1-(5-bromofuran-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063536

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107063270) is 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone is Cc1ccc(C(=O)Cc2nnn(C)n2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is XCHVIMXFYHLQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-3-4-8(5-9(7)12)10(17)6-11-13-15-16(2)14-11/h3-5H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 295.14 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107063270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).