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

C12H19NO — CID 139820259

IUPAC3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CCC(=O)C=C1CN1CCC1
InChIInChI=1S/C12H19NO/c1-12(2)5-4-11(14)8-10(12)9-13-6-3-7-13/h8H,3-7,9H2,1-2H3
InChIKeyPECUNLQRNVJCMS-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.01
Rot. Bonds2

About 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 139820259) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID139820259
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CCC(=O)C=C1CN1CCC1
InChIInChI=1S/C12H19NO/c1-12(2)5-4-11(14)8-10(12)9-13-6-3-7-13/h8H,3-7,9H2,1-2H3
InChIKeyPECUNLQRNVJCMS-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 139820259) is 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)CCC(=O)C=C1CN1CCC1.
What is the InChIKey of 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is PECUNLQRNVJCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2)5-4-11(14)8-10(12)9-13-6-3-7-13/h8H,3-7,9H2,1-2H3.
What are the key properties of 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139820259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).