2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline

C14H19N3O3 — CID 62506807

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1N1CCOC2CCCCC21
InChIInChI=1S/C14H19N3O3/c15-11-9-10(17(18)19)5-6-12(11)16-7-8-20-14-4-2-1-3-13(14)16/h5-6,9,13-14H,1-4,7-8,15H2
InChIKeyFOWBEVHSQFOORH-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.32
Rot. Bonds2

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline (PubChem CID 62506807) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
PubChem CID62506807
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1N1CCOC2CCCCC21
InChIInChI=1S/C14H19N3O3/c15-11-9-10(17(18)19)5-6-12(11)16-7-8-20-14-4-2-1-3-13(14)16/h5-6,9,13-14H,1-4,7-8,15H2
InChIKeyFOWBEVHSQFOORH-UHFFFAOYSA-N
XLogP2.32
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline with MolForge

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Related Compounds

2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline
CID 66101867
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline
CID 63733939
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol
CID 63372647
4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 103911795
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 124737598
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-nitrophenyl]hydrazine
CID 62245888
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-N-methylbenzamide
CID 63357224

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline (CID 62506807) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline?
The InChIKey is FOWBEVHSQFOORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-11-9-10(17(18)19)5-6-12(11)16-7-8-20-14-4-2-1-3-13(14)16/h5-6,9,13-14H,1-4,7-8,15H2.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline has a molecular weight of 277.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline is sourced from PubChem (CID 62506807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).