3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione

C11H7NO3 — CID 141368825

IUPAC3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
SMILESO=C=C1C=CC=CC1C1=CC(=O)NC1=O
InChIInChI=1S/C11H7NO3/c13-6-7-3-1-2-4-8(7)9-5-10(14)12-11(9)15/h1-5,8H,(H,12,14,15)
InChIKeyDAHXJQPAHHRGGD-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.07
Rot. Bonds1

About 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione

3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione (PubChem CID 141368825) has the molecular formula C11H7NO3 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
PubChem CID141368825
Molecular FormulaC11H7NO3
Molecular Weight201.18 g/mol
Exact Mass201.04
IUPAC Name3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
SMILESO=C=C1C=CC=CC1C1=CC(=O)NC1=O
InChIInChI=1S/C11H7NO3/c13-6-7-3-1-2-4-8(7)9-5-10(14)12-11(9)15/h1-5,8H,(H,12,14,15)
InChIKeyDAHXJQPAHHRGGD-UHFFFAOYSA-N
XLogP0.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione (CID 141368825) is 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione is O=C=C1C=CC=CC1C1=CC(=O)NC1=O.
What is the InChIKey of 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
The InChIKey is DAHXJQPAHHRGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3/c13-6-7-3-1-2-4-8(7)9-5-10(14)12-11(9)15/h1-5,8H,(H,12,14,15).
What are the key properties of 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione has a molecular weight of 201.18 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 141368825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).