1-(3,5-diacetyl-4-aminophenyl)ethanone

C12H13NO3 — CID 172790356

IUPAC1-(3,5-diacetyl-4-aminophenyl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c(N)c(C(C)=O)c1
InChIInChI=1S/C12H13NO3/c1-6(14)9-4-10(7(2)15)12(13)11(5-9)8(3)16/h4-5H,13H2,1-3H3
InChIKeyPMFCSTZCZFNJCS-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.88
Rot. Bonds3

About 1-(3,5-diacetyl-4-aminophenyl)ethanone

1-(3,5-diacetyl-4-aminophenyl)ethanone (PubChem CID 172790356) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3,5-diacetyl-4-aminophenyl)ethanone.

Molecular Properties

Compound Name1-(3,5-diacetyl-4-aminophenyl)ethanone
PubChem CID172790356
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(3,5-diacetyl-4-aminophenyl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c(N)c(C(C)=O)c1
InChIInChI=1S/C12H13NO3/c1-6(14)9-4-10(7(2)15)12(13)11(5-9)8(3)16/h4-5H,13H2,1-3H3
InChIKeyPMFCSTZCZFNJCS-UHFFFAOYSA-N
XLogP1.88
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4,6-triacetylbenzoic acid
CID 126563511
zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
CID 22351834
1-(3,5-diacetyl-4-phosphorosophenyl)ethanone
CID 172808350
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
1-(2,4,5-triaminophenyl)ethanone
CID 163413679
1-(2-amino-3-chloro-5-fluorophenyl)ethanone
CID 67511652
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
1-(3-amino-4,5-dimethylphenyl)ethanone
CID 86160424
3,4-diacetylbenzamide
CID 70447380
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diacetyl-4-aminophenyl)ethanone?
The IUPAC name of 1-(3,5-diacetyl-4-aminophenyl)ethanone (CID 172790356) is 1-(3,5-diacetyl-4-aminophenyl)ethanone.
What is the SMILES notation for 1-(3,5-diacetyl-4-aminophenyl)ethanone?
The canonical SMILES for 1-(3,5-diacetyl-4-aminophenyl)ethanone is CC(=O)c1cc(C(C)=O)c(N)c(C(C)=O)c1.
What is the InChIKey of 1-(3,5-diacetyl-4-aminophenyl)ethanone?
The InChIKey is PMFCSTZCZFNJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-6(14)9-4-10(7(2)15)12(13)11(5-9)8(3)16/h4-5H,13H2,1-3H3.
What are the key properties of 1-(3,5-diacetyl-4-aminophenyl)ethanone?
1-(3,5-diacetyl-4-aminophenyl)ethanone has a molecular weight of 219.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diacetyl-4-aminophenyl)ethanone is sourced from PubChem (CID 172790356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).