1-diazo-1-(3-methylphenyl)propan-2-one

C10H10N2O — CID 125480722

IUPAC1-diazo-1-(3-methylphenyl)propan-2-one
SMILESCC(=O)C(=[N+]=[N-])c1cccc(C)c1
InChIInChI=1S/C10H10N2O/c1-7-4-3-5-9(6-7)10(12-11)8(2)13/h3-6H,1-2H3
InChIKeyXZASIMULLJCEOO-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.60
Rot. Bonds2

About 1-diazo-1-(3-methylphenyl)propan-2-one

1-diazo-1-(3-methylphenyl)propan-2-one (PubChem CID 125480722) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-diazo-1-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-diazo-1-(3-methylphenyl)propan-2-one
PubChem CID125480722
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name1-diazo-1-(3-methylphenyl)propan-2-one
SMILESCC(=O)C(=[N+]=[N-])c1cccc(C)c1
InChIInChI=1S/C10H10N2O/c1-7-4-3-5-9(6-7)10(12-11)8(2)13/h3-6H,1-2H3
InChIKeyXZASIMULLJCEOO-UHFFFAOYSA-N
XLogP1.60
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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

3-methylbenzenecarboselenoic Se-acid
CID 166513879
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
(3-methylphenyl)-methylsulfinylmethanone
CID 87156160
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
1-(3-methylphenyl)butan-1-one
CID 4304992
methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate
CID 176522398
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-diazo-1-(3-methylphenyl)propan-2-one (CID 125480722) is 1-diazo-1-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-diazo-1-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-diazo-1-(3-methylphenyl)propan-2-one is CC(=O)C(=[N+]=[N-])c1cccc(C)c1.
What is the InChIKey of 1-diazo-1-(3-methylphenyl)propan-2-one?
The InChIKey is XZASIMULLJCEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-7-4-3-5-9(6-7)10(12-11)8(2)13/h3-6H,1-2H3.
What are the key properties of 1-diazo-1-(3-methylphenyl)propan-2-one?
1-diazo-1-(3-methylphenyl)propan-2-one has a molecular weight of 174.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 125480722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).