(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one

C16H16N2O — CID 9029213

IUPAC(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one
SMILESC[C@H]1CCC/C(=C\c2cnc3ccccc3n2)C1=O
InChIInChI=1S/C16H16N2O/c1-11-5-4-6-12(16(11)19)9-13-10-17-14-7-2-3-8-15(14)18-13/h2-3,7-11H,4-6H2,1H3/b12-9+/t11-/m0/s1
InChIKeyKOASVUSAPYPFSP-UTEVDWOZSA-N
MW252.32 g/mol
LogP3.40
Rot. Bonds1

About (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one

(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one (PubChem CID 9029213) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one
PubChem CID9029213
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one
SMILESC[C@H]1CCC/C(=C\c2cnc3ccccc3n2)C1=O
InChIInChI=1S/C16H16N2O/c1-11-5-4-6-12(16(11)19)9-13-10-17-14-7-2-3-8-15(14)18-13/h2-3,7-11H,4-6H2,1H3/b12-9+/t11-/m0/s1
InChIKeyKOASVUSAPYPFSP-UTEVDWOZSA-N
XLogP3.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(quinoxalin-2-ylmethylidene)cyclopentyl]carbamic acid
CID 154292670
tert-butyl N-[2-(quinoxalin-2-ylmethylidene)cyclopentyl]carbamate
CID 123581888
1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 9037683
2-methyl-N-(quinoxalin-2-ylmethylidene)propane-2-sulfinamide
CID 139413501
1-(2-methylpiperidin-1-yl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 71903618
N-(quinoxalin-2-ylmethylideneamino)cyclopropanecarboxamide
CID 1223964
1-cyclohexyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 9216690
N-propan-2-yl-N'-[(Z)-quinoxalin-2-ylmethylideneamino]oxamide
CID 9352105
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 11938271
(E)-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]-3-quinoxalin-2-ylprop-2-enamide
CID 9353235
2-[(Z)-quinoxalin-2-ylmethylideneamino]isoindole-1,3-dione
CID 9212085
(4E)-2-ethyl-4-(quinoxalin-2-ylmethylidene)-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 9030839

Frequently Asked Questions

What is the IUPAC name of (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one (CID 9029213) is (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one is C[C@H]1CCC/C(=C\c2cnc3ccccc3n2)C1=O.
What is the InChIKey of (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is KOASVUSAPYPFSP-UTEVDWOZSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-5-4-6-12(16(11)19)9-13-10-17-14-7-2-3-8-15(14)18-13/h2-3,7-11H,4-6H2,1H3/b12-9+/t11-/m0/s1.
What are the key properties of (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one?
(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 252.32 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 9029213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).