2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

C14H18N2O3 — CID 596509

IUPAC2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESO=[N+]([O-])c1ccc(C2NCC3CCCCC3O2)cc1
InChIInChI=1S/C14H18N2O3/c17-16(18)12-7-5-10(6-8-12)14-15-9-11-3-1-2-4-13(11)19-14/h5-8,11,13-15H,1-4,9H2
InChIKeySSRVXHRFRJNYSX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.77
Rot. Bonds2

About 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 596509) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID596509
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESO=[N+]([O-])c1ccc(C2NCC3CCCCC3O2)cc1
InChIInChI=1S/C14H18N2O3/c17-16(18)12-7-5-10(6-8-12)14-15-9-11-3-1-2-4-13(11)19-14/h5-8,11,13-15H,1-4,9H2
InChIKeySSRVXHRFRJNYSX-UHFFFAOYSA-N
XLogP2.77
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.77
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

(4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 101116799
2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 592503
(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
CID 23240975
N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 794908
(2R,5R)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 6999249
N,N-diethyl-4-[(2S,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 743655
2-(2,6-dichlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 69234335
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,5S)-2-(2-chlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 726620
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 11893675
(2S,4R,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 11893674

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 596509) is 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is O=[N+]([O-])c1ccc(C2NCC3CCCCC3O2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is SSRVXHRFRJNYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-16(18)12-7-5-10(6-8-12)14-15-9-11-3-1-2-4-13(11)19-14/h5-8,11,13-15H,1-4,9H2.
What are the key properties of 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 262.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 596509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).