2-diazo-1-(4-methoxyphenyl)butan-1-one

C11H12N2O2 — CID 137126544

IUPAC2-diazo-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(=[N+]=[N-])C(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H12N2O2/c1-3-10(13-12)11(14)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyOCABHLFMMWRUFA-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.96
Rot. Bonds4

About 2-diazo-1-(4-methoxyphenyl)butan-1-one

2-diazo-1-(4-methoxyphenyl)butan-1-one (PubChem CID 137126544) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-diazo-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-diazo-1-(4-methoxyphenyl)butan-1-one
PubChem CID137126544
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-diazo-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(=[N+]=[N-])C(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H12N2O2/c1-3-10(13-12)11(14)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyOCABHLFMMWRUFA-UHFFFAOYSA-N
XLogP1.96
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N,N-diethyl-2-(4-methoxyphenyl)-2-oxoacetamide
CID 12768666
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(4-methoxyphenyl)-tris(4-methoxybenzoyl)germylmethanone
CID 140911136
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
2-(methoxymethyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 163301307
(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one
CID 170154328
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-diazo-1-(4-methoxyphenyl)butan-1-one (CID 137126544) is 2-diazo-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-diazo-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-diazo-1-(4-methoxyphenyl)butan-1-one is CCC(=[N+]=[N-])C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-diazo-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is OCABHLFMMWRUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-10(13-12)11(14)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 2-diazo-1-(4-methoxyphenyl)butan-1-one?
2-diazo-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 204.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 137126544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).