5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C12H13NO2 — CID 15664197

IUPAC5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CC=CC2)=CC1=O
InChIInChI=1S/C12H13NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h3-4,7H,5-6H2,1-2H3
InChIKeyNIGRNMMNETWVNU-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.23
Rot. Bonds1

About 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15664197) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID15664197
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CC=CC2)=CC1=O
InChIInChI=1S/C12H13NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h3-4,7H,5-6H2,1-2H3
InChIKeyNIGRNMMNETWVNU-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 15664197) is 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N2CC=CC2)=CC1=O.
What is the InChIKey of 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NIGRNMMNETWVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 203.24 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15664197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).