6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

C12H19NO — CID 140979496

IUPAC6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(CN2CCC2)C1
InChIInChI=1S/C12H19NO/c1-12(2)5-4-11(14)10(8-12)9-13-6-3-7-13/h4-5,10H,3,6-9H2,1-2H3
InChIKeyZGRZAMQRWXHRFK-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.86
Rot. Bonds2

About 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 140979496) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID140979496
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(CN2CCC2)C1
InChIInChI=1S/C12H19NO/c1-12(2)5-4-11(14)10(8-12)9-13-6-3-7-13/h4-5,10H,3,6-9H2,1-2H3
InChIKeyZGRZAMQRWXHRFK-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 140979496) is 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=CC(=O)C(CN2CCC2)C1.
What is the InChIKey of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is ZGRZAMQRWXHRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2)5-4-11(14)10(8-12)9-13-6-3-7-13/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 140979496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).