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

C10H11ClFNO3 — CID 117372293

IUPACO-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
SMILESNOCc1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C10H11ClFNO3/c11-8-9(12)6(5-16-13)4-7-10(8)15-3-1-2-14-7/h4H,1-3,5,13H2
InChIKeyRONANEJRTNAYCZ-UHFFFAOYSA-N
MW247.65 g/mol
LogP2.03
Rot. Bonds2

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

O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine (PubChem CID 117372293) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
PubChem CID117372293
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC NameO-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
SMILESNOCc1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C10H11ClFNO3/c11-8-9(12)6(5-16-13)4-7-10(8)15-3-1-2-14-7/h4H,1-3,5,13H2
InChIKeyRONANEJRTNAYCZ-UHFFFAOYSA-N
XLogP2.03
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 52.03
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-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117372291
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117319909
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117366479

Frequently Asked Questions

What is the IUPAC name of O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
The IUPAC name of O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine (CID 117372293) is O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine is NOCc1cc2c(c(Cl)c1F)OCCCO2.
What is the InChIKey of O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
The InChIKey is RONANEJRTNAYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c11-8-9(12)6(5-16-13)4-7-10(8)15-3-1-2-14-7/h4H,1-3,5,13H2.
What are the key properties of O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine has a molecular weight of 247.65 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine is sourced from PubChem (CID 117372293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).