5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione

C11H13NO2 — CID 123533274

IUPAC5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione
SMILESCn1ccc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C11H13NO2/c1-12-3-2-8(7-12)9-4-10(13)6-11(14)5-9/h2-3,7,9H,4-6H2,1H3
InChIKeyFMFBIAXDXDNETC-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.43
Rot. Bonds1

About 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione

5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione (PubChem CID 123533274) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione
PubChem CID123533274
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione
SMILESCn1ccc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C11H13NO2/c1-12-3-2-8(7-12)9-4-10(13)6-11(14)5-9/h2-3,7,9H,4-6H2,1H3
InChIKeyFMFBIAXDXDNETC-UHFFFAOYSA-N
XLogP1.43
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-1-methylpyrrole
CID 174591224
5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
CID 81339773
5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione
CID 89089611
5-(4-fluorophenyl)cyclohexane-1,3-dione
CID 730136
5-(4-aminophenyl)cyclohexane-1,3-dione
CID 51063687
cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid
CID 96655999
5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
CID 599126
3-[1-tri(propan-2-yl)silylpyrrol-3-yl]cyclohexan-1-one
CID 11551486
2-(1-methylpyrrol-3-yl)morpholine
CID 82280335
5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione
CID 70907522
CID 70907515
CID 70907515
5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
CID 52939086

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione (CID 123533274) is 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione is Cn1ccc(C2CC(=O)CC(=O)C2)c1.
What is the InChIKey of 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione?
The InChIKey is FMFBIAXDXDNETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-3-2-8(7-12)9-4-10(13)6-11(14)5-9/h2-3,7,9H,4-6H2,1H3.
What are the key properties of 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione?
5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione has a molecular weight of 191.23 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrol-3-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 123533274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).