N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine

C10H12ClNO3 — CID 117331335

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine
SMILESONCc1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C10H12ClNO3/c11-8-3-2-7(6-12-13)9-10(8)15-5-1-4-14-9/h2-3,12-13H,1,4-6H2
InChIKeyICQPOCSLQVNVKM-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.98
Rot. Bonds2

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine (PubChem CID 117331335) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine
PubChem CID117331335
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine
SMILESONCc1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C10H12ClNO3/c11-8-3-2-7(6-12-13)9-10(8)15-5-1-4-14-9/h2-3,12-13H,1,4-6H2
InChIKeyICQPOCSLQVNVKM-UHFFFAOYSA-N
XLogP1.98
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol
CID 117358688
N-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]hydroxylamine
CID 117323156
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
CID 117387504
N-[(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]hydroxylamine
CID 117303638
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
CID 117464938
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine (CID 117331335) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine is ONCc1ccc(Cl)c2c1OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine?
The InChIKey is ICQPOCSLQVNVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-8-3-2-7(6-12-13)9-10(8)15-5-1-4-14-9/h2-3,12-13H,1,4-6H2.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine has a molecular weight of 229.66 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine is sourced from PubChem (CID 117331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).