2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile

C13H20N2O2 — CID 11806637

IUPAC2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile
SMILESCC(C)[C@@H]1OC(=O)N[C@@]2(CC#N)CCCC[C@@H]12
InChIInChI=1S/C13H20N2O2/c1-9(2)11-10-5-3-4-6-13(10,7-8-14)15-12(16)17-11/h9-11H,3-7H2,1-2H3,(H,15,16)/t10-,11-,13+/m0/s1
InChIKeyBBTUBURKTATZEM-GMXVVIOVSA-N
MW236.31 g/mol
LogP2.59
Rot. Bonds2

About 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile

2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile (PubChem CID 11806637) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile
PubChem CID11806637
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile
SMILESCC(C)[C@@H]1OC(=O)N[C@@]2(CC#N)CCCC[C@@H]12
InChIInChI=1S/C13H20N2O2/c1-9(2)11-10-5-3-4-6-13(10,7-8-14)15-12(16)17-11/h9-11H,3-7H2,1-2H3,(H,15,16)/t10-,11-,13+/m0/s1
InChIKeyBBTUBURKTATZEM-GMXVVIOVSA-N
XLogP2.59
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile with MolForge

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Related Compounds

(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 15481138
(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
CID 162410546
8a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 59871613
4,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 130023939

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile?
The IUPAC name of 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile (CID 11806637) is 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile.
What is the SMILES notation for 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile?
The canonical SMILES for 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile is CC(C)[C@@H]1OC(=O)N[C@@]2(CC#N)CCCC[C@@H]12.
What is the InChIKey of 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile?
The InChIKey is BBTUBURKTATZEM-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)11-10-5-3-4-6-13(10,7-8-14)15-12(16)17-11/h9-11H,3-7H2,1-2H3,(H,15,16)/t10-,11-,13+/m0/s1.
What are the key properties of 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile?
2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile has a molecular weight of 236.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile is sourced from PubChem (CID 11806637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).