4-(2-bromophenyl)-1-diazobutan-2-one

C10H9BrN2O — CID 72509435

IUPAC4-(2-bromophenyl)-1-diazobutan-2-one
SMILES[N-]=[N+]=CC(=O)CCc1ccccc1Br
InChIInChI=1S/C10H9BrN2O/c11-10-4-2-1-3-8(10)5-6-9(14)7-13-12/h1-4,7H,5-6H2
InChIKeyFVAUUMOEPILPAD-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.25
Rot. Bonds4

About 4-(2-bromophenyl)-1-diazobutan-2-one

4-(2-bromophenyl)-1-diazobutan-2-one (PubChem CID 72509435) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1-diazobutan-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-1-diazobutan-2-one
PubChem CID72509435
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name4-(2-bromophenyl)-1-diazobutan-2-one
SMILES[N-]=[N+]=CC(=O)CCc1ccccc1Br
InChIInChI=1S/C10H9BrN2O/c11-10-4-2-1-3-8(10)5-6-9(14)7-13-12/h1-4,7H,5-6H2
InChIKeyFVAUUMOEPILPAD-UHFFFAOYSA-N
XLogP2.25
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.25
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

(Z)-5-(2-bromophenyl)-1-hydroxy-1-phenylpent-1-en-3-one
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4-(2-bromophenyl)-1-hydroxybutan-2-one
CID 82293550
3-(2-bromophenyl)-1-phenylpropan-1-one
CID 11358208
methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
[4-(4-diazo-3-oxobutyl)phenyl] acetate
CID 71365535
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
5-(2-bromophenyl)pentanehydrazide
CID 116843802
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
2-(2-bromophenyl)acetyl bromide
CID 87290551
methyl 6-(2-bromophenyl)-2,4-dioxohexanoate
CID 91257651

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1-diazobutan-2-one?
The IUPAC name of 4-(2-bromophenyl)-1-diazobutan-2-one (CID 72509435) is 4-(2-bromophenyl)-1-diazobutan-2-one.
What is the SMILES notation for 4-(2-bromophenyl)-1-diazobutan-2-one?
The canonical SMILES for 4-(2-bromophenyl)-1-diazobutan-2-one is [N-]=[N+]=CC(=O)CCc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-1-diazobutan-2-one?
The InChIKey is FVAUUMOEPILPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-10-4-2-1-3-8(10)5-6-9(14)7-13-12/h1-4,7H,5-6H2.
What are the key properties of 4-(2-bromophenyl)-1-diazobutan-2-one?
4-(2-bromophenyl)-1-diazobutan-2-one has a molecular weight of 253.10 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1-diazobutan-2-one is sourced from PubChem (CID 72509435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).