O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine

C9H11NO3 — CID 117278597

IUPACO-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine
SMILESCc1ccc(CON)c2c1OCO2
InChIInChI=1S/C9H11NO3/c1-6-2-3-7(4-13-10)9-8(6)11-5-12-9/h2-3H,4-5,10H2,1H3
InChIKeyWPQRNXKGRMNWHO-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.11
Rot. Bonds2

About O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine

O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine (PubChem CID 117278597) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine
PubChem CID117278597
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC NameO-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine
SMILESCc1ccc(CON)c2c1OCO2
InChIInChI=1S/C9H11NO3/c1-6-2-3-7(4-13-10)9-8(6)11-5-12-9/h2-3H,4-5,10H2,1H3
InChIKeyWPQRNXKGRMNWHO-UHFFFAOYSA-N
XLogP1.11
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.11
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

N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine
CID 117285069
O-[(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117298625
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
2-(7-methyl-1,3-benzodioxol-4-yl)propan-2-amine
CID 117283610
5-(aminooxymethyl)-1,3-benzodioxol-4-ol
CID 117279345
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
O-[(4-tert-butyl-2-methylphenyl)methyl]hydroxylamine
CID 83698395
O-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 20595379
O-[2-(5-methyl-1,3-benzodioxol-4-yl)ethyl]hydroxylamine
CID 117285083
O-[(4-methoxy-2-methylphenyl)methyl]hydroxylamine
CID 117276532
O-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323146
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229

Frequently Asked Questions

What is the IUPAC name of O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
The IUPAC name of O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine (CID 117278597) is O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine is Cc1ccc(CON)c2c1OCO2.
What is the InChIKey of O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
The InChIKey is WPQRNXKGRMNWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-2-3-7(4-13-10)9-8(6)11-5-12-9/h2-3H,4-5,10H2,1H3.
What are the key properties of O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine has a molecular weight of 181.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine is sourced from PubChem (CID 117278597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).