(NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine

C8H6N2O5 — CID 6898725

IUPAC(NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/O)OCO2
InChIInChI=1S/C8H6N2O5/c11-9-3-5-1-7-8(15-4-14-7)2-6(5)10(12)13/h1-3,11H,4H2/b9-3+
InChIKeyQSUKJRNTONMMNX-YCRREMRBSA-N
MW210.15 g/mol
LogP1.13
Rot. Bonds2

About (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine

(NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine (PubChem CID 6898725) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
PubChem CID6898725
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name(NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/O)OCO2
InChIInChI=1S/C8H6N2O5/c11-9-3-5-1-7-8(15-4-14-7)2-6(5)10(12)13/h1-3,11H,4H2/b9-3+
InChIKeyQSUKJRNTONMMNX-YCRREMRBSA-N
XLogP1.13
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine (CID 6898725) is (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine is O=[N+]([O-])c1cc2c(cc1/C=N/O)OCO2.
What is the InChIKey of (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
The InChIKey is QSUKJRNTONMMNX-YCRREMRBSA-N. The full InChI is InChI=1S/C8H6N2O5/c11-9-3-5-1-7-8(15-4-14-7)2-6(5)10(12)13/h1-3,11H,4H2/b9-3+.
What are the key properties of (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine?
(NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine has a molecular weight of 210.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine is sourced from PubChem (CID 6898725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).