4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one

C12H19NO — CID 54470206

IUPAC4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one
SMILESCC1(C)C=C(C2CCNC2)C(=O)CC1
InChIInChI=1S/C12H19NO/c1-12(2)5-3-11(14)10(7-12)9-4-6-13-8-9/h7,9,13H,3-6,8H2,1-2H3
InChIKeyXHUIFRILSAJNPS-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.91
Rot. Bonds1

About 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one

4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one (PubChem CID 54470206) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one
PubChem CID54470206
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one
SMILESCC1(C)C=C(C2CCNC2)C(=O)CC1
InChIInChI=1S/C12H19NO/c1-12(2)5-3-11(14)10(7-12)9-4-6-13-8-9/h7,9,13H,3-6,8H2,1-2H3
InChIKeyXHUIFRILSAJNPS-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one (CID 54470206) is 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one is CC1(C)C=C(C2CCNC2)C(=O)CC1.
What is the InChIKey of 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one?
The InChIKey is XHUIFRILSAJNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2)5-3-11(14)10(7-12)9-4-6-13-8-9/h7,9,13H,3-6,8H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one?
4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-pyrrolidin-3-ylcyclohex-2-en-1-one is sourced from PubChem (CID 54470206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).