1-(2-bromo-4-methylphenyl)-2-diazoethanone

C9H7BrN2O — CID 86712690

IUPAC1-(2-bromo-4-methylphenyl)-2-diazoethanone
SMILESCc1ccc(C(=O)C=[N+]=[N-])c(Br)c1
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(8(10)4-6)9(13)5-12-11/h2-5H,1H3
InChIKeySXBVVDUCSSJTSC-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.24
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-2-diazoethanone

1-(2-bromo-4-methylphenyl)-2-diazoethanone (PubChem CID 86712690) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-2-diazoethanone.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-2-diazoethanone
PubChem CID86712690
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name1-(2-bromo-4-methylphenyl)-2-diazoethanone
SMILESCc1ccc(C(=O)C=[N+]=[N-])c(Br)c1
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(8(10)4-6)9(13)5-12-11/h2-5H,1H3
InChIKeySXBVVDUCSSJTSC-UHFFFAOYSA-N
XLogP2.24
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
2-bromo-N',N',4-trimethylbenzohydrazide
CID 83016175
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
2-bromo-4-methyl-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 113407755
(2-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone;ethane
CID 142346677
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
2-bromo-N-cyclopent-3-en-1-yl-4-methylbenzamide
CID 115766037
(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349193
2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
CID 22121484
2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
CID 114149339
sodium (2-bromo-4-methylbenzoyl)-[(E)-2-pyridin-2-ylethenyl]sulfonylazanide
CID 23703219

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-2-diazoethanone?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-2-diazoethanone (CID 86712690) is 1-(2-bromo-4-methylphenyl)-2-diazoethanone.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-2-diazoethanone?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-2-diazoethanone is Cc1ccc(C(=O)C=[N+]=[N-])c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-2-diazoethanone?
The InChIKey is SXBVVDUCSSJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-6-2-3-7(8(10)4-6)9(13)5-12-11/h2-5H,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-2-diazoethanone?
1-(2-bromo-4-methylphenyl)-2-diazoethanone has a molecular weight of 239.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-2-diazoethanone is sourced from PubChem (CID 86712690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).