2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one

C13H19NO2 — CID 135759153

IUPAC2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1CC(=O)C(C2=NCCC2)=C(O)C1
InChIInChI=1S/C13H19NO2/c1-8(2)9-6-11(15)13(12(16)7-9)10-4-3-5-14-10/h8-9,15H,3-7H2,1-2H3
InChIKeyRZIKJUCYZULQHA-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.67
Rot. Bonds2

About 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one

2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 135759153) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID135759153
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1CC(=O)C(C2=NCCC2)=C(O)C1
InChIInChI=1S/C13H19NO2/c1-8(2)9-6-11(15)13(12(16)7-9)10-4-3-5-14-10/h8-9,15H,3-7H2,1-2H3
InChIKeyRZIKJUCYZULQHA-UHFFFAOYSA-N
XLogP2.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one (CID 135759153) is 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one is CC(C)C1CC(=O)C(C2=NCCC2)=C(O)C1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is RZIKJUCYZULQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)9-6-11(15)13(12(16)7-9)10-4-3-5-14-10/h8-9,15H,3-7H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 135759153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).