[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone

C15H18N2O5 — CID 99628395

IUPAC[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H18N2O5/c18-14-10(4-3-6-12(14)17(20)21)15(19)16-8-9-22-13-7-2-1-5-11(13)16/h3-4,6,11,13,18H,1-2,5,7-9H2/t11-,13+/m0/s1
InChIKeyUCWMWKHEHMVPLG-WCQYABFASA-N
MW306.32 g/mol
LogP2.08
Rot. Bonds2

About [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone (PubChem CID 99628395) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
PubChem CID99628395
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H18N2O5/c18-14-10(4-3-6-12(14)17(20)21)15(19)16-8-9-22-13-7-2-1-5-11(13)16/h3-4,6,11,13,18H,1-2,5,7-9H2/t11-,13+/m0/s1
InChIKeyUCWMWKHEHMVPLG-WCQYABFASA-N
XLogP2.08
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone with MolForge

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Related Compounds

[(3R)-3-cyclopropylmorpholin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 97099708
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone
CID 62160054
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
1-(2-hydroxy-3-nitrobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 103800275
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
CID 62682006
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
CID 63616256
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-ethylsulfonylphenyl)methanone
CID 52655582
(5-ethyl-2-methylmorpholin-4-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103800414
[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 97235750

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone (CID 99628395) is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1O)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The InChIKey is UCWMWKHEHMVPLG-WCQYABFASA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14-10(4-3-6-12(14)17(20)21)15(19)16-8-9-22-13-7-2-1-5-11(13)16/h3-4,6,11,13,18H,1-2,5,7-9H2/t11-,13+/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone?
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone has a molecular weight of 306.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 99628395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).