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

C14H18N2O3 — CID 592203

IUPAC2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
SMILESO=[N+]([O-])c1cccc(C2NC3CCCCC3CO2)c1
InChIInChI=1S/C14H18N2O3/c17-16(18)12-6-3-5-10(8-12)14-15-13-7-2-1-4-11(13)9-19-14/h3,5-6,8,11,13-15H,1-2,4,7,9H2
InChIKeyXDAXTDQGIPXCSF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.77
Rot. Bonds2

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

2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine (PubChem CID 592203) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
PubChem CID592203
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
SMILESO=[N+]([O-])c1cccc(C2NC3CCCCC3CO2)c1
InChIInChI=1S/C14H18N2O3/c17-16(18)12-6-3-5-10(8-12)14-15-13-7-2-1-4-11(13)9-19-14/h3,5-6,8,11,13-15H,1-2,4,7,9H2
InChIKeyXDAXTDQGIPXCSF-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

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CID 142001294
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CID 79368403
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
(2R,5R)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 6999249
(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
CID 10803249
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
CID 11609022
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
The IUPAC name of 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine (CID 592203) is 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine.
What is the SMILES notation for 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
The canonical SMILES for 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine is O=[N+]([O-])c1cccc(C2NC3CCCCC3CO2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
The InChIKey is XDAXTDQGIPXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-16(18)12-6-3-5-10(8-12)14-15-13-7-2-1-4-11(13)9-19-14/h3,5-6,8,11,13-15H,1-2,4,7,9H2.
What are the key properties of 2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][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-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine is sourced from PubChem (CID 592203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).