1-diazo-3-phenylbutan-2-one

C10H10N2O — CID 57285931

IUPAC1-diazo-3-phenylbutan-2-one
SMILESCC(C(=O)C=[N+]=[N-])c1ccccc1
InChIInChI=1S/C10H10N2O/c1-8(10(13)7-12-11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyDEMVXVPALPSXQF-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.66
Rot. Bonds3

About 1-diazo-3-phenylbutan-2-one

1-diazo-3-phenylbutan-2-one (PubChem CID 57285931) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-diazo-3-phenylbutan-2-one.

Molecular Properties

Compound Name1-diazo-3-phenylbutan-2-one
PubChem CID57285931
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name1-diazo-3-phenylbutan-2-one
SMILESCC(C(=O)C=[N+]=[N-])c1ccccc1
InChIInChI=1S/C10H10N2O/c1-8(10(13)7-12-11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyDEMVXVPALPSXQF-UHFFFAOYSA-N
XLogP1.66
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.66
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-bromo-3-phenylbutan-2-one;1-diazo-3-phenylbutan-2-one;hydrobromide
CID 165098728
3-diazo-1-methoxy-1-phenylpropan-2-one
CID 86139518
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(3S)-1-diazo-3-hydroxy-4-phenylbutan-2-one
CID 102513589
(3R)-3-phenylbut-1-en-2-ol
CID 89028601
5-diazo-4-oxo-2-phenylpentanal
CID 100976622
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
potassium trifluoro(2-phenylpropanoyl)boranuide
CID 154711234

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-phenylbutan-2-one?
The IUPAC name of 1-diazo-3-phenylbutan-2-one (CID 57285931) is 1-diazo-3-phenylbutan-2-one.
What is the SMILES notation for 1-diazo-3-phenylbutan-2-one?
The canonical SMILES for 1-diazo-3-phenylbutan-2-one is CC(C(=O)C=[N+]=[N-])c1ccccc1.
What is the InChIKey of 1-diazo-3-phenylbutan-2-one?
The InChIKey is DEMVXVPALPSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-8(10(13)7-12-11)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 1-diazo-3-phenylbutan-2-one?
1-diazo-3-phenylbutan-2-one has a molecular weight of 174.20 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-phenylbutan-2-one is sourced from PubChem (CID 57285931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).