(3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile

C13H20N2O2 — CID 102182783

IUPAC(3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile
SMILESCC(C)C[C@@H]1N[C@]2(C#N)CCCC[C@@H]2OC1=O
InChIInChI=1S/C13H20N2O2/c1-9(2)7-10-12(16)17-11-5-3-4-6-13(11,8-14)15-10/h9-11,15H,3-7H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyNLGXDNCAQZMCJP-GVXVVHGQSA-N
MW236.31 g/mol
LogP1.75
Rot. Bonds2

About (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile

(3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile (PubChem CID 102182783) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile
PubChem CID102182783
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile
SMILESCC(C)C[C@@H]1N[C@]2(C#N)CCCC[C@@H]2OC1=O
InChIInChI=1S/C13H20N2O2/c1-9(2)7-10-12(16)17-11-5-3-4-6-13(11,8-14)15-10/h9-11,15H,3-7H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyNLGXDNCAQZMCJP-GVXVVHGQSA-N
XLogP1.75
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile?
The IUPAC name of (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile (CID 102182783) is (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile.
What is the SMILES notation for (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile?
The canonical SMILES for (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile is CC(C)C[C@@H]1N[C@]2(C#N)CCCC[C@@H]2OC1=O.
What is the InChIKey of (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile?
The InChIKey is NLGXDNCAQZMCJP-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)7-10-12(16)17-11-5-3-4-6-13(11,8-14)15-10/h9-11,15H,3-7H2,1-2H3/t10-,11-,13-/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile?
(3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-(2-methylpropyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine-4a-carbonitrile is sourced from PubChem (CID 102182783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).