5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione

C10H11NO2 — CID 89089611

IUPAC5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc[nH]c2)C1
InChIInChI=1S/C10H11NO2/c12-9-3-8(4-10(13)5-9)7-1-2-11-6-7/h1-2,6,8,11H,3-5H2
InChIKeyNKFOCMFDQDHBSV-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.42
Rot. Bonds1

About 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione

5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione (PubChem CID 89089611) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione
PubChem CID89089611
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc[nH]c2)C1
InChIInChI=1S/C10H11NO2/c12-9-3-8(4-10(13)5-9)7-1-2-11-6-7/h1-2,6,8,11H,3-5H2
InChIKeyNKFOCMFDQDHBSV-UHFFFAOYSA-N
XLogP1.42
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione (CID 89089611) is 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2cc[nH]c2)C1.
What is the InChIKey of 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione?
The InChIKey is NKFOCMFDQDHBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-9-3-8(4-10(13)5-9)7-1-2-11-6-7/h1-2,6,8,11H,3-5H2.
What are the key properties of 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione?
5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione has a molecular weight of 177.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 89089611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).