(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile

C8H12N2O2 — CID 125113189

IUPAC(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile
SMILESN#C[C@@H]1CN2CCOC[C@@H]2CO1
InChIInChI=1S/C8H12N2O2/c9-3-8-4-10-1-2-11-5-7(10)6-12-8/h7-8H,1-2,4-6H2/t7-,8-/m1/s1
InChIKeyPWBQRVNCTNMAGL-HTQZYQBOSA-N
MW168.20 g/mol
LogP-0.39
Rot. Bonds

About (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile

(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile (PubChem CID 125113189) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile.

Molecular Properties

Compound Name(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile
PubChem CID125113189
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile
SMILESN#C[C@@H]1CN2CCOC[C@@H]2CO1
InChIInChI=1S/C8H12N2O2/c9-3-8-4-10-1-2-11-5-7(10)6-12-8/h7-8H,1-2,4-6H2/t7-,8-/m1/s1
InChIKeyPWBQRVNCTNMAGL-HTQZYQBOSA-N
XLogP-0.39
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine-3-carbonitrile
CID 97297887
4-[4-(methylamino)cyclohexyl]morpholine-2-carbonitrile
CID 114763454
(7R)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
CID 59215818
(7S)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 143829898
7-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
CID 170106719
(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 161070530
1-(1,4-dioxepan-6-yl)piperidin-3-amine
CID 130559661
7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine
CID 168880333
1-(1,4-dioxepan-6-yl)azetidin-3-amine
CID 130559665
4-(2-fluoroethyl)morpholine-2-carbonitrile
CID 80601541
4-(2-cyanopropan-2-yl)morpholine-2-carbonitrile
CID 126992515
[4-(oxan-3-yl)morpholin-2-yl]methanol
CID 83831819

Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile?
The IUPAC name of (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile (CID 125113189) is (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile.
What is the SMILES notation for (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile?
The canonical SMILES for (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile is N#C[C@@H]1CN2CCOC[C@@H]2CO1.
What is the InChIKey of (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile?
The InChIKey is PWBQRVNCTNMAGL-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-3-8-4-10-1-2-11-5-7(10)6-12-8/h7-8H,1-2,4-6H2/t7-,8-/m1/s1.
What are the key properties of (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile?
(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile has a molecular weight of 168.20 g/mol, XLogP of -0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile is sourced from PubChem (CID 125113189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).