2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione

C12H13NO2 — CID 129274969

IUPAC2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione
SMILESCN1C(=O)C2=CC=CC(C)(C)C=C2C1=O
InChIInChI=1S/C12H13NO2/c1-12(2)6-4-5-8-9(7-12)11(15)13(3)10(8)14/h4-7H,1-3H3
InChIKeyQTDNIEPUGOLXBN-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.43
Rot. Bonds

About 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione

2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione (PubChem CID 129274969) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione
PubChem CID129274969
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione
SMILESCN1C(=O)C2=CC=CC(C)(C)C=C2C1=O
InChIInChI=1S/C12H13NO2/c1-12(2)6-4-5-8-9(7-12)11(15)13(3)10(8)14/h4-7H,1-3H3
InChIKeyQTDNIEPUGOLXBN-UHFFFAOYSA-N
XLogP1.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-6-phosphanylcyclohepta[c]pyrrole-1,3-dione
CID 143478279
4,4,6,6-tetramethyl-1H-cyclohepta[b]pyridine
CID 166120455
8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
CID 143253436
3-(1,7,7-trimethylcyclohepta[c]pyrazol-3-yl)piperidine-2,6-dione
CID 175620442
ethane;2-ethenyl-5,5-dimethyl-3-[(Z)-prop-1-enyl]cyclohepta[b]thiophene 1,1-dioxide
CID 144523460
2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane
CID 163245849
3,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130311423
(3aR)-1,3a-dimethyl-4,6-dihydroindole-2,3,5-trione
CID 11052495
N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)formamide
CID 143335320
2-bromo-5,5-dimethylcyclopenta-1,3-diene
CID 10844938
2-[(1Z)-buta-1,3-dienyl]-3,7,7-trimethylcyclohepta-1,3,5-triene
CID 171540710
8,8-dimethyl-1,2,3,4-tetrahydrocyclohepta[b]pyridine;ethane
CID 143347512

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione?
The IUPAC name of 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione (CID 129274969) is 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione?
The canonical SMILES for 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione is CN1C(=O)C2=CC=CC(C)(C)C=C2C1=O.
What is the InChIKey of 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione?
The InChIKey is QTDNIEPUGOLXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2)6-4-5-8-9(7-12)11(15)13(3)10(8)14/h4-7H,1-3H3.
What are the key properties of 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione?
2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione has a molecular weight of 203.24 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylcyclohepta[c]pyrrole-1,3-dione is sourced from PubChem (CID 129274969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).