1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde

C5H8N2O2 — CID 163948351

IUPAC1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde
SMILESCN1C(=O)N(C)C1C=O
InChIInChI=1S/C5H8N2O2/c1-6-4(3-8)7(2)5(6)9/h3-4H,1-2H3
InChIKeyRXDDSQFPKLHCFH-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.49
Rot. Bonds1

About 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde

1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde (PubChem CID 163948351) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde
PubChem CID163948351
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde
SMILESCN1C(=O)N(C)C1C=O
InChIInChI=1S/C5H8N2O2/c1-6-4(3-8)7(2)5(6)9/h3-4H,1-2H3
InChIKeyRXDDSQFPKLHCFH-UHFFFAOYSA-N
XLogP-0.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-1,3-dimethylimidazolidin-2-one
CID 150532585
5-amino-1,3-dimethyl-2H-benzimidazole-2-carbaldehyde
CID 174550788
3-methyl-2H-imidazole-1,2,4-tricarbaldehyde
CID 57189768
(3aR,6aS)-1,3,4,6-tetramethyl-2,2-dioxo-3a,6a-dihydroimidazo[4,5-c][1,2,5]thiadiazol-5-one
CID 7206115
(3aS,6aR)-4-[2-[(3aS,6aS)-1,3,6-trimethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethyl]-1,3,6-trimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 124894058
5-hydroxy-3-methyl-2,4-dioxoimidazolidine-1-carbaldehyde
CID 14563033
1-methyl-7-oxoazepane-4-carbaldehyde
CID 144521999
2,4,6-trimethyl-1,2,4,5-tetrazinan-3-one
CID 13062847
1-[(4,5-dihydroxy-3-methyl-2-oxoimidazolidin-1-yl)methyl]-4,5-dihydroxy-3-methylimidazolidin-2-one
CID 20557106
(3aS,6aR)-3,4,6-trimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 783880
1,3-dipropyl-2H-imidazole-2-carbaldehyde
CID 174378306
4-imino-1,3-dimethyl-1,3-diazetidin-2-one
CID 163490125

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde?
The IUPAC name of 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde (CID 163948351) is 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde is CN1C(=O)N(C)C1C=O.
What is the InChIKey of 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde?
The InChIKey is RXDDSQFPKLHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-6-4(3-8)7(2)5(6)9/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde?
1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde has a molecular weight of 128.13 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde is sourced from PubChem (CID 163948351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).