(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine

C8H7NO3 — CID 6861467

IUPAC(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine
SMILESO/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2/b9-4+
InChIKeyVDAJDWUTRXNYMU-RUDMXATFSA-N
MW165.15 g/mol
LogP1.22
Rot. Bonds1

About (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine

(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine (PubChem CID 6861467) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine
PubChem CID6861467
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine
SMILESO/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2/b9-4+
InChIKeyVDAJDWUTRXNYMU-RUDMXATFSA-N
XLogP1.22
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine?
The IUPAC name of (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine (CID 6861467) is (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine is O/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine?
The InChIKey is VDAJDWUTRXNYMU-RUDMXATFSA-N. The full InChI is InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2/b9-4+.
What are the key properties of (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine?
(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine has a molecular weight of 165.15 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine is sourced from PubChem (CID 6861467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).