6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C13H16BrN3O3 — CID 133364359

IUPAC6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccc(Br)cc3[N+](=O)[O-])CC21
InChIInChI=1S/C13H16BrN3O3/c1-15-4-5-20-13-8-16(7-12(13)15)10-3-2-9(14)6-11(10)17(18)19/h2-3,6,12-13H,4-5,7-8H2,1H3
InChIKeyYPJPLEYTFJOOPA-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.88
Rot. Bonds2

About 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133364359) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133364359
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccc(Br)cc3[N+](=O)[O-])CC21
InChIInChI=1S/C13H16BrN3O3/c1-15-4-5-20-13-8-16(7-12(13)15)10-3-2-9(14)6-11(10)17(18)19/h2-3,6,12-13H,4-5,7-8H2,1H3
InChIKeyYPJPLEYTFJOOPA-UHFFFAOYSA-N
XLogP1.88
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448
2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile
CID 133364370
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364422
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
6-(6-bromo-2,3-dimethylquinolin-4-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364331
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133364359) is 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3ccc(Br)cc3[N+](=O)[O-])CC21.
What is the InChIKey of 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is YPJPLEYTFJOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-15-4-5-20-13-8-16(7-12(13)15)10-3-2-9(14)6-11(10)17(18)19/h2-3,6,12-13H,4-5,7-8H2,1H3.
What are the key properties of 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 342.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133364359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).