(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

C13H16BrN3O3 — CID 58564430

IUPAC(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1N[C@@H]1C[C@@H]2COCCN2C1
InChIInChI=1S/C13H16BrN3O3/c14-9-1-2-12(13(5-9)17(18)19)15-10-6-11-8-20-4-3-16(11)7-10/h1-2,5,10-11,15H,3-4,6-8H2/t10-,11-/m1/s1
InChIKeyHSJSQXHDZUUZOL-GHMZBOCLSA-N
MW342.19 g/mol
LogP2.24
Rot. Bonds3

About (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 58564430) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID58564430
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1N[C@@H]1C[C@@H]2COCCN2C1
InChIInChI=1S/C13H16BrN3O3/c14-9-1-2-12(13(5-9)17(18)19)15-10-6-11-8-20-4-3-16(11)7-10/h1-2,5,10-11,15H,3-4,6-8H2/t10-,11-/m1/s1
InChIKeyHSJSQXHDZUUZOL-GHMZBOCLSA-N
XLogP2.24
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.24
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 (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

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Related Compounds

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CID 133381141
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CID 43222294
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
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1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 143829940
(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367

Frequently Asked Questions

What is the IUPAC name of (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 58564430) is (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is O=[N+]([O-])c1cc(Br)ccc1N[C@@H]1C[C@@H]2COCCN2C1.
What is the InChIKey of (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is HSJSQXHDZUUZOL-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-9-1-2-12(13(5-9)17(18)19)15-10-6-11-8-20-4-3-16(11)7-10/h1-2,5,10-11,15H,3-4,6-8H2/t10-,11-/m1/s1.
What are the key properties of (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 342.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 58564430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).