3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one

C11H13NO2 — CID 10081262

IUPAC3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one
SMILESCn1ccc(C2=C(O)CCCC2=O)c1
InChIInChI=1S/C11H13NO2/c1-12-6-5-8(7-12)11-9(13)3-2-4-10(11)14/h5-7,13H,2-4H2,1H3
InChIKeyVVFFPEFGXFGWAT-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.05
Rot. Bonds1

About 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one

3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one (PubChem CID 10081262) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one
PubChem CID10081262
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one
SMILESCn1ccc(C2=C(O)CCCC2=O)c1
InChIInChI=1S/C11H13NO2/c1-12-6-5-8(7-12)11-9(13)3-2-4-10(11)14/h5-7,13H,2-4H2,1H3
InChIKeyVVFFPEFGXFGWAT-UHFFFAOYSA-N
XLogP2.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one (CID 10081262) is 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one is Cn1ccc(C2=C(O)CCCC2=O)c1.
What is the InChIKey of 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one?
The InChIKey is VVFFPEFGXFGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-6-5-8(7-12)11-9(13)3-2-4-10(11)14/h5-7,13H,2-4H2,1H3.
What are the key properties of 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one?
3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one has a molecular weight of 191.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-methylpyrrol-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 10081262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).