2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide

C15H20BrN3O2 — CID 114892514

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cc(Br)ccc1N1CCOC2CCCCC21
InChIInChI=1S/C15H20BrN3O2/c16-10-5-6-12(11(9-10)15(17)18-20)19-7-8-21-14-4-2-1-3-13(14)19/h5-6,9,13-14,20H,1-4,7-8H2,(H2,17,18)
InChIKeyNJGLEXBAZLGKRJ-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.69
Rot. Bonds2

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 114892514) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID114892514
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cc(Br)ccc1N1CCOC2CCCCC21
InChIInChI=1S/C15H20BrN3O2/c16-10-5-6-12(11(9-10)15(17)18-20)19-7-8-21-14-4-2-1-3-13(14)19/h5-6,9,13-14,20H,1-4,7-8H2,(H2,17,18)
InChIKeyNJGLEXBAZLGKRJ-UHFFFAOYSA-N
XLogP2.69
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
CID 114903052
5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 114892403
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide
CID 82804447
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine
CID 55236391
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004498
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 82749806
5-bromo-N'-hydroxy-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114892354
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
CID 63093510
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine
CID 62913085
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-methylbenzenecarboximidamide
CID 107930441

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-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide (CID 114892514) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1cc(Br)ccc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is NJGLEXBAZLGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-10-5-6-12(11(9-10)15(17)18-20)19-7-8-21-14-4-2-1-3-13(14)19/h5-6,9,13-14,20H,1-4,7-8H2,(H2,17,18).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 354.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114892514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).