O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine

C10H12ClNO3 — CID 117331328

IUPACO-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
SMILESCc1c(CON)cc2c(c1Cl)OCCO2
InChIInChI=1S/C10H12ClNO3/c1-6-7(5-15-12)4-8-10(9(6)11)14-3-2-13-8/h4H,2-3,5,12H2,1H3
InChIKeyIBLNWTJTYXLSED-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.81
Rot. Bonds2

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

O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine (PubChem CID 117331328) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
PubChem CID117331328
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC NameO-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
SMILESCc1c(CON)cc2c(c1Cl)OCCO2
InChIInChI=1S/C10H12ClNO3/c1-6-7(5-15-12)4-8-10(9(6)11)14-3-2-13-8/h4H,2-3,5,12H2,1H3
InChIKeyIBLNWTJTYXLSED-UHFFFAOYSA-N
XLogP1.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.81
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-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117392742
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293
O-[2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117319860
7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117366479
O-[2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117372291
O-[(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117298625
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
O-[[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323149
1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 83886131
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 84799992

Frequently Asked Questions

What is the IUPAC name of O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
The IUPAC name of O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine (CID 117331328) is O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine is Cc1c(CON)cc2c(c1Cl)OCCO2.
What is the InChIKey of O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
The InChIKey is IBLNWTJTYXLSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6-7(5-15-12)4-8-10(9(6)11)14-3-2-13-8/h4H,2-3,5,12H2,1H3.
What are the key properties of O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine has a molecular weight of 229.66 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine is sourced from PubChem (CID 117331328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).