5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one

C13H16N2O — CID 644801

IUPAC5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccn2)C1
InChIInChI=1S/C13H16N2O/c1-13(2)8-10(7-11(16)9-13)15-12-5-3-4-6-14-12/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeySGWKQYUGWYUIOG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.77
Rot. Bonds2

About 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one (PubChem CID 644801) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one
PubChem CID644801
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccn2)C1
InChIInChI=1S/C13H16N2O/c1-13(2)8-10(7-11(16)9-13)15-12-5-3-4-6-14-12/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeySGWKQYUGWYUIOG-UHFFFAOYSA-N
XLogP2.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one (CID 644801) is 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccccn2)C1.
What is the InChIKey of 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one?
The InChIKey is SGWKQYUGWYUIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2)8-10(7-11(16)9-13)15-12-5-3-4-6-14-12/h3-7H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(pyridin-2-ylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 644801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).