3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H13NO2 — CID 144515975

IUPAC3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC=C/C=C(\C=C)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H13NO2/c1-3-5-8(4-2)7-13-11(14)9-6-10(9)12(13)15/h3-5,9-10H,1-2,6-7H2/b8-5+
InChIKeyZIFMDOYXKKUWQD-VMPITWQZSA-N
MW203.24 g/mol
LogP1.29
Rot. Bonds4

About 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 144515975) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID144515975
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC=C/C=C(\C=C)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H13NO2/c1-3-5-8(4-2)7-13-11(14)9-6-10(9)12(13)15/h3-5,9-10H,1-2,6-7H2/b8-5+
InChIKeyZIFMDOYXKKUWQD-VMPITWQZSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione 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

3-(2-cyclopropyl-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834935
(4Z)-4-ethenylhepta-4,6-dienoyl chloride
CID 143083142
6-ethenyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylidene-3,4-dihydropyridine
CID 170748200
5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103074108
3-(2-hydroxyethyl)-4-methylidene-3-azabicyclo[3.1.0]hexan-2-one
CID 145133136
1-(2-ethenylpenta-2,4-dienyl)-4-methylpiperazine
CID 123499743
8-[(2E)-2-ethenylpenta-2,4-dienyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
CID 142444899
2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]acetamide
CID 142018553
3-[(2Z)-2-ethenylpenta-2,4-dienyl]azetidine
CID 134534963
3-(2-hydroxy-2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834936
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid
CID 77076179
1-[(3Z)-3-ethenylhexa-3,5-dienyl]pyrrolidin-2-one
CID 142459323

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 144515975) is 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is C=C/C=C(\C=C)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ZIFMDOYXKKUWQD-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-5-8(4-2)7-13-11(14)9-6-10(9)12(13)15/h3-5,9-10H,1-2,6-7H2/b8-5+.
What are the key properties of 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 203.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-ethenylpenta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 144515975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).