N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine

C13H17BrN2O2S — CID 134287260

IUPACN-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine
SMILESON(SN1CCOC2CCCC21)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c14-10-4-6-11(7-5-10)16(17)19-15-8-9-18-13-3-1-2-12(13)15/h4-7,12-13,17H,1-3,8-9H2
InChIKeyUWCIVCPZGUEMJE-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.46
Rot. Bonds3

About N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine

N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine (PubChem CID 134287260) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine.

Molecular Properties

Compound NameN-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine
PubChem CID134287260
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC NameN-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine
SMILESON(SN1CCOC2CCCC21)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c14-10-4-6-11(7-5-10)16(17)19-15-8-9-18-13-3-1-2-12(13)15/h4-7,12-13,17H,1-3,8-9H2
InChIKeyUWCIVCPZGUEMJE-UHFFFAOYSA-N
XLogP3.46
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-2-iodophenyl)methanone
CID 113227342
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
CID 94487472
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
CID 94487470
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine
CID 55236391
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
CID 114903052
4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113228500
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone
CID 56819225
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-bromothiophen-2-yl)methanone
CID 95588085
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
CID 145372138
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 54979617

Frequently Asked Questions

What is the IUPAC name of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine?
The IUPAC name of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine (CID 134287260) is N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine.
What is the SMILES notation for N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine?
The canonical SMILES for N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine is ON(SN1CCOC2CCCC21)c1ccc(Br)cc1.
What is the InChIKey of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine?
The InChIKey is UWCIVCPZGUEMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-10-4-6-11(7-5-10)16(17)19-15-8-9-18-13-3-1-2-12(13)15/h4-7,12-13,17H,1-3,8-9H2.
What are the key properties of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine?
N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine has a molecular weight of 345.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine is sourced from PubChem (CID 134287260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).