4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one

C12H15NO — CID 140979475

IUPAC4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(c2ccc[nH]2)C1
InChIInChI=1S/C12H15NO/c1-12(2)6-5-11(14)9(8-12)10-4-3-7-13-10/h3-7,9,13H,8H2,1-2H3
InChIKeyOEPIFSZVUULLDX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.65
Rot. Bonds1

About 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one

4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one (PubChem CID 140979475) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
PubChem CID140979475
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(c2ccc[nH]2)C1
InChIInChI=1S/C12H15NO/c1-12(2)6-5-11(14)9(8-12)10-4-3-7-13-10/h3-7,9,13H,8H2,1-2H3
InChIKeyOEPIFSZVUULLDX-UHFFFAOYSA-N
XLogP2.65
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one (CID 140979475) is 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one is CC1(C)C=CC(=O)C(c2ccc[nH]2)C1.
What is the InChIKey of 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one?
The InChIKey is OEPIFSZVUULLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2)6-5-11(14)9(8-12)10-4-3-7-13-10/h3-7,9,13H,8H2,1-2H3.
What are the key properties of 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one?
4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 140979475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).