1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione

C12H11NO2 — CID 90178789

IUPAC1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione
SMILESCC1=CC=CC=C(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C12H11NO2/c1-9-4-2-3-5-10(8-9)13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
InChIKeyJDWIHZYFNDHJBP-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.70
Rot. Bonds1

About 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione

1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione (PubChem CID 90178789) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione
PubChem CID90178789
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione
SMILESCC1=CC=CC=C(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C12H11NO2/c1-9-4-2-3-5-10(8-9)13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
InChIKeyJDWIHZYFNDHJBP-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione (CID 90178789) is 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione is CC1=CC=CC=C(N2C(=O)C=CC2=O)C1.
What is the InChIKey of 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione?
The InChIKey is JDWIHZYFNDHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9-4-2-3-5-10(8-9)13-11(14)6-7-12(13)15/h2-7H,8H2,1H3.
What are the key properties of 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione?
1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione has a molecular weight of 201.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylcyclohepta-1,3,5-trien-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 90178789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).