O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine

C11H13BrFNO3 — CID 117491175

IUPACO-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine
SMILESNOCCc1c(F)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H13BrFNO3/c12-8-6-9-11(16-4-1-3-15-9)7(10(8)13)2-5-17-14/h6H,1-5,14H2
InChIKeyHQFYDUWWZVLRLW-UHFFFAOYSA-N
MW306.13 g/mol
LogP2.18
Rot. Bonds3

About O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine

O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine (PubChem CID 117491175) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine
PubChem CID117491175
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC NameO-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine
SMILESNOCCc1c(F)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H13BrFNO3/c12-8-6-9-11(16-4-1-3-15-9)7(10(8)13)2-5-17-14/h6H,1-5,14H2
InChIKeyHQFYDUWWZVLRLW-UHFFFAOYSA-N
XLogP2.18
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(7-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117464904
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
7-(2-aminooxyethyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117329912
O-[2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117372291
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
O-[(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117329921
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385

Frequently Asked Questions

What is the IUPAC name of O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine?
The IUPAC name of O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine (CID 117491175) is O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine.
What is the SMILES notation for O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine?
The canonical SMILES for O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine is NOCCc1c(F)c(Br)cc2c1OCCCO2.
What is the InChIKey of O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine?
The InChIKey is HQFYDUWWZVLRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c12-8-6-9-11(16-4-1-3-15-9)7(10(8)13)2-5-17-14/h6H,1-5,14H2.
What are the key properties of O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine?
O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine has a molecular weight of 306.13 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine is sourced from PubChem (CID 117491175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).