(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine

C15H20N2O3 — CID 23240975

IUPAC(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
SMILESC[C@]12CCCC[C@H]1CN[C@@H](c1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C15H20N2O3/c1-15-9-3-2-4-12(15)10-16-14(20-15)11-5-7-13(8-6-11)17(18)19/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14+,15-/m0/s1
InChIKeyMWGIJKOLGQFBEV-CFVMTHIKSA-N
MW276.34 g/mol
LogP3.16
Rot. Bonds2

About (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine

(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine (PubChem CID 23240975) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
PubChem CID23240975
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
SMILESC[C@]12CCCC[C@H]1CN[C@@H](c1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C15H20N2O3/c1-15-9-3-2-4-12(15)10-16-14(20-15)11-5-7-13(8-6-11)17(18)19/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14+,15-/m0/s1
InChIKeyMWGIJKOLGQFBEV-CFVMTHIKSA-N
XLogP3.16
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 596509
8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 12787828
(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7431201
N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 794908
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 743655
(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
CID 23660249
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
[(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
CID 102046369
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine (CID 23240975) is (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine is C[C@]12CCCC[C@H]1CN[C@@H](c1ccc([N+](=O)[O-])cc1)O2.
What is the InChIKey of (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine?
The InChIKey is MWGIJKOLGQFBEV-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15-9-3-2-4-12(15)10-16-14(20-15)11-5-7-13(8-6-11)17(18)19/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine?
(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine has a molecular weight of 276.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 23240975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).