3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one

C12H18N4O2 — CID 54405176

IUPAC3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one
SMILESCCCCCC(=O)N1CC(=C(C)CN=[N+]=[N-])C1=O
InChIInChI=1S/C12H18N4O2/c1-3-4-5-6-11(17)16-8-10(12(16)18)9(2)7-14-15-13/h3-8H2,1-2H3
InChIKeyVQENYZFKZAVMSB-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.56
Rot. Bonds6

About 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one

3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one (PubChem CID 54405176) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one.

Molecular Properties

Compound Name3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one
PubChem CID54405176
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one
SMILESCCCCCC(=O)N1CC(=C(C)CN=[N+]=[N-])C1=O
InChIInChI=1S/C12H18N4O2/c1-3-4-5-6-11(17)16-8-10(12(16)18)9(2)7-14-15-13/h3-8H2,1-2H3
InChIKeyVQENYZFKZAVMSB-UHFFFAOYSA-N
XLogP2.56
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
CID 70411372
1-pentanoyl-3-propan-2-ylideneazetidin-2-one
CID 57313984
2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate
CID 70411150
[(2Z)-2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl] butanoate
CID 70411149
1-ethyl-3-heptanoylimidazolidin-2-one
CID 139816789
15-azidopentadecanoyl hexadecanoate
CID 123227762
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
1-decanoylpyrrolidin-2-one
CID 11021000
1-decanoyl-3-methylpyrrolidin-2-one
CID 19035137
16-azidohexadecan-2-one
CID 56624829
1-docosanoylpyrrolidine-2,5-dione
CID 149150583
(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386

Frequently Asked Questions

What is the IUPAC name of 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one?
The IUPAC name of 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one (CID 54405176) is 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one.
What is the SMILES notation for 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one?
The canonical SMILES for 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one is CCCCCC(=O)N1CC(=C(C)CN=[N+]=[N-])C1=O.
What is the InChIKey of 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one?
The InChIKey is VQENYZFKZAVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-4-5-6-11(17)16-8-10(12(16)18)9(2)7-14-15-13/h3-8H2,1-2H3.
What are the key properties of 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one?
3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidopropan-2-ylidene)-1-hexanoylazetidin-2-one is sourced from PubChem (CID 54405176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).