1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione

C19H19NO3 — CID 23405172

IUPAC1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione
SMILESO=C(C1=CC=C(N2C(=O)CCC2=O)CC1)C1C=CC2=C(CC2)C1
InChIInChI=1S/C19H19NO3/c21-17-9-10-18(22)20(17)16-7-5-13(6-8-16)19(23)15-4-2-12-1-3-14(12)11-15/h2,4-5,7,15H,1,3,6,8-11H2
InChIKeyKXZCKKQNMADHAL-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.98
Rot. Bonds3

About 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione

1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione (PubChem CID 23405172) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione
PubChem CID23405172
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione
SMILESO=C(C1=CC=C(N2C(=O)CCC2=O)CC1)C1C=CC2=C(CC2)C1
InChIInChI=1S/C19H19NO3/c21-17-9-10-18(22)20(17)16-7-5-13(6-8-16)19(23)15-4-2-12-1-3-14(12)11-15/h2,4-5,7,15H,1,3,6,8-11H2
InChIKeyKXZCKKQNMADHAL-UHFFFAOYSA-N
XLogP2.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione (CID 23405172) is 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione is O=C(C1=CC=C(N2C(=O)CCC2=O)CC1)C1C=CC2=C(CC2)C1.
What is the InChIKey of 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione?
The InChIKey is KXZCKKQNMADHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-17-9-10-18(22)20(17)16-7-5-13(6-8-16)19(23)15-4-2-12-1-3-14(12)11-15/h2,4-5,7,15H,1,3,6,8-11H2.
What are the key properties of 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione?
1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione has a molecular weight of 309.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bicyclo[4.2.0]octa-1(6),4-diene-3-carbonyl)cyclohexa-1,3-dien-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 23405172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).