(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile

C9H14N2O — CID 97297887

IUPAC(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile
SMILESN#C[C@H]1CN2CCCC[C@@H]2CO1
InChIInChI=1S/C9H14N2O/c10-5-9-6-11-4-2-1-3-8(11)7-12-9/h8-9H,1-4,6-7H2/t8-,9+/m1/s1
InChIKeyIUYZKCJVSORTEH-BDAKNGLRSA-N
MW166.22 g/mol
LogP0.76
Rot. Bonds

About (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile

(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile (PubChem CID 97297887) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile.

Molecular Properties

Compound Name(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile
PubChem CID97297887
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile
SMILESN#C[C@H]1CN2CCCC[C@@H]2CO1
InChIInChI=1S/C9H14N2O/c10-5-9-6-11-4-2-1-3-8(11)7-12-9/h8-9H,1-4,6-7H2/t8-,9+/m1/s1
InChIKeyIUYZKCJVSORTEH-BDAKNGLRSA-N
XLogP0.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile with MolForge

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Related Compounds

(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile
CID 125113189
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 79082957
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
CID 145397022
1-azabicyclo[9.1.0]dodecane
CID 87228787
4-[4-(methylamino)cyclohexyl]morpholine-2-carbonitrile
CID 114763454
3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 166052331
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
(3S)-1-cyclohexylpyrrolidine-3-carbonitrile
CID 134459247
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pent-4-yn-1-ol
CID 79087015
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-2-carbonitrile
CID 12577375

Frequently Asked Questions

What is the IUPAC name of (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile?
The IUPAC name of (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile (CID 97297887) is (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile.
What is the SMILES notation for (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile?
The canonical SMILES for (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile is N#C[C@H]1CN2CCCC[C@@H]2CO1.
What is the InChIKey of (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile?
The InChIKey is IUYZKCJVSORTEH-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14N2O/c10-5-9-6-11-4-2-1-3-8(11)7-12-9/h8-9H,1-4,6-7H2/t8-,9+/m1/s1.
What are the key properties of (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile?
(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile is sourced from PubChem (CID 97297887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).