1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde

C12H12N2O3 — CID 12957808

IUPAC1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde
SMILESCC(=O)N1C(=O)N(c2ccccc2)C1(C)C=O
InChIInChI=1S/C12H12N2O3/c1-9(16)13-11(17)14(12(13,2)8-15)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyDVFYWJFAZKJXPG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.39
Rot. Bonds2

About 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde

1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde (PubChem CID 12957808) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde.

Molecular Properties

Compound Name1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde
PubChem CID12957808
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde
SMILESCC(=O)N1C(=O)N(c2ccccc2)C1(C)C=O
InChIInChI=1S/C12H12N2O3/c1-9(16)13-11(17)14(12(13,2)8-15)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyDVFYWJFAZKJXPG-UHFFFAOYSA-N
XLogP1.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate
CID 15371571
ethane;3,5,5-trimethyl-1-phenylimidazolidine-2,4-dione
CID 90723547
4-(hydroxyamino)-1,4,5,5-tetramethyl-3-phenylimidazolidin-2-one
CID 5084184
1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone
CID 94841438
3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 3850217
(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 101116599
1-acetyl-2-but-3-en-2-yl-2-methylindol-3-one
CID 10847818
4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde
CID 156613178
(2R,5S)-1'-acetyl-5-methyl-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 42586538
4-hydroxy-5,5-dimethyl-3,4-diphenyl-1,3-oxazolidin-2-one
CID 12654053
2-acetyl-4-hydroxy-1-phenyl-1,7-naphthyridine-2-carbaldehyde
CID 174548243
methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70574017

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde?
The IUPAC name of 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde (CID 12957808) is 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde.
What is the SMILES notation for 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde?
The canonical SMILES for 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde is CC(=O)N1C(=O)N(c2ccccc2)C1(C)C=O.
What is the InChIKey of 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde?
The InChIKey is DVFYWJFAZKJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(16)13-11(17)14(12(13,2)8-15)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde?
1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde is sourced from PubChem (CID 12957808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).