O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine

C8H9NO3 — CID 22419624

IUPACO-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
SMILESNOCc1ccc2c(c1)OCO2
InChIInChI=1S/C8H9NO3/c9-12-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
InChIKeyQVYDHNKTGNVGDS-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.81
Rot. Bonds2

About O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine

O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine (PubChem CID 22419624) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine.

Molecular Properties

Compound NameO-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
PubChem CID22419624
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC NameO-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
SMILESNOCc1ccc2c(c1)OCO2
InChIInChI=1S/C8H9NO3/c9-12-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
InChIKeyQVYDHNKTGNVGDS-UHFFFAOYSA-N
XLogP0.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.81
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

5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
5-(trityloxymethyl)-1,3-benzodioxole
CID 86212660

Frequently Asked Questions

What is the IUPAC name of O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine?
The IUPAC name of O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine (CID 22419624) is O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine.
What is the SMILES notation for O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine?
The canonical SMILES for O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine is NOCc1ccc2c(c1)OCO2.
What is the InChIKey of O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine?
The InChIKey is QVYDHNKTGNVGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-12-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2.
What are the key properties of O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine?
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine has a molecular weight of 167.16 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine is sourced from PubChem (CID 22419624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).