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

C12H16ClNO3 — CID 117397786

IUPACO-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
SMILESCC1(C)COc2cc(Cl)c(CON)cc2OC1
InChIInChI=1S/C12H16ClNO3/c1-12(2)6-15-10-3-8(5-17-14)9(13)4-11(10)16-7-12/h3-4H,5-7,14H2,1-2H3
InChIKeyARCZVPOHDMSVGH-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.53
Rot. Bonds2

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

O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine (PubChem CID 117397786) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
PubChem CID117397786
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameO-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
SMILESCC1(C)COc2cc(Cl)c(CON)cc2OC1
InChIInChI=1S/C12H16ClNO3/c1-12(2)6-15-10-3-8(5-17-14)9(13)4-11(10)16-7-12/h3-4H,5-7,14H2,1-2H3
InChIKeyARCZVPOHDMSVGH-UHFFFAOYSA-N
XLogP2.53
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
The IUPAC name of O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine (CID 117397786) is O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine is CC1(C)COc2cc(Cl)c(CON)cc2OC1.
What is the InChIKey of O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
The InChIKey is ARCZVPOHDMSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2)6-15-10-3-8(5-17-14)9(13)4-11(10)16-7-12/h3-4H,5-7,14H2,1-2H3.
What are the key properties of O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine?
O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine has a molecular weight of 257.72 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine is sourced from PubChem (CID 117397786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).