3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one

C13H17NO2 — CID 649993

IUPAC3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccco2)C1
InChIInChI=1S/C13H17NO2/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3
InChIKeyJMZSNZNPGBOPEZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.64
Rot. Bonds3

About 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one

3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 649993) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID649993
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccco2)C1
InChIInChI=1S/C13H17NO2/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3
InChIKeyJMZSNZNPGBOPEZ-UHFFFAOYSA-N
XLogP2.64
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one (CID 649993) is 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2ccco2)C1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JMZSNZNPGBOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one?
3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 649993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).