(2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile

C16H18N2O3 — CID 73351212

IUPAC(2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile
SMILESC[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIInChI=1S/C16H18N2O3/c1-9-15(19)20-14-13(18(9)4)11-7-10(8-17)5-6-12(11)21-16(14,2)3/h5-7,9,13-14H,1-4H3/t9-,13-,14+/m0/s1
InChIKeyUOUTXIQVXIJXJS-QCZZGDTMSA-N
MW286.33 g/mol
LogP2.02
Rot. Bonds

About (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile

(2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile (PubChem CID 73351212) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile
PubChem CID73351212
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile
SMILESC[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIInChI=1S/C16H18N2O3/c1-9-15(19)20-14-13(18(9)4)11-7-10(8-17)5-6-12(11)21-16(14,2)3/h5-7,9,13-14H,1-4H3/t9-,13-,14+/m0/s1
InChIKeyUOUTXIQVXIJXJS-QCZZGDTMSA-N
XLogP2.02
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile with MolForge

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Related Compounds

(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
CID 54578756
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
CID 22844947
3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14857319
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14182616
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 165387361
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 22846571
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245
(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile
CID 70473409
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile?
The IUPAC name of (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile (CID 73351212) is (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile.
What is the SMILES notation for (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile?
The canonical SMILES for (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile is C[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C.
What is the InChIKey of (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile?
The InChIKey is UOUTXIQVXIJXJS-QCZZGDTMSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-15(19)20-14-13(18(9)4)11-7-10(8-17)5-6-12(11)21-16(14,2)3/h5-7,9,13-14H,1-4H3/t9-,13-,14+/m0/s1.
What are the key properties of (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile?
(2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10bS)-1,2,5,5-tetramethyl-3-oxo-4a,10b-dihydro-2H-chromeno[3,4-b][1,4]oxazine-9-carbonitrile is sourced from PubChem (CID 73351212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).