(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile

C15H16N2O3 — CID 54578756

IUPAC(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
SMILESC[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O
InChIInChI=1S/C15H16N2O3/c1-8-14(18)19-13-12(17-8)10-6-9(7-16)4-5-11(10)20-15(13,2)3/h4-6,8,12-13,17H,1-3H3/t8-,12-,13+/m0/s1
InChIKeyQRMNOLRRYBCKNV-AQUOVQTQSA-N
MW272.30 g/mol
LogP1.67
Rot. Bonds

About (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile

(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile (PubChem CID 54578756) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
PubChem CID54578756
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
SMILESC[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O
InChIInChI=1S/C15H16N2O3/c1-8-14(18)19-13-12(17-8)10-6-9(7-16)4-5-11(10)20-15(13,2)3/h4-6,8,12-13,17H,1-3H3/t8-,12-,13+/m0/s1
InChIKeyQRMNOLRRYBCKNV-AQUOVQTQSA-N
XLogP1.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile
CID 70473409
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 54025901
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14857319
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(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
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile?
The IUPAC name of (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile (CID 54578756) is (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile.
What is the SMILES notation for (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile?
The canonical SMILES for (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile is C[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O.
What is the InChIKey of (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile?
The InChIKey is QRMNOLRRYBCKNV-AQUOVQTQSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-8-14(18)19-13-12(17-8)10-6-9(7-16)4-5-11(10)20-15(13,2)3/h4-6,8,12-13,17H,1-3H3/t8-,12-,13+/m0/s1.
What are the key properties of (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile?
(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile is sourced from PubChem (CID 54578756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).