1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one

C11H12N2O3 — CID 137099066

IUPAC1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)C=[N+]=[N-])cc1OC
InChIInChI=1S/C11H12N2O3/c1-15-10-4-3-8(6-11(10)16-2)5-9(14)7-13-12/h3-4,6-7H,5H2,1-2H3
InChIKeySNMPZTGPYDZZDB-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.12
Rot. Bonds5

About 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one

1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one (PubChem CID 137099066) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
PubChem CID137099066
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)C=[N+]=[N-])cc1OC
InChIInChI=1S/C11H12N2O3/c1-15-10-4-3-8(6-11(10)16-2)5-9(14)7-13-12/h3-4,6-7H,5H2,1-2H3
InChIKeySNMPZTGPYDZZDB-UHFFFAOYSA-N
XLogP1.12
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
CID 103970851
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate
CID 10422217
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one?
The IUPAC name of 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one (CID 137099066) is 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one?
The canonical SMILES for 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one is COc1ccc(CC(=O)C=[N+]=[N-])cc1OC.
What is the InChIKey of 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one?
The InChIKey is SNMPZTGPYDZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-15-10-4-3-8(6-11(10)16-2)5-9(14)7-13-12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one?
1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one has a molecular weight of 220.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one is sourced from PubChem (CID 137099066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).