(NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine

C9H10BrNO3 — CID 6864707

IUPAC(NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1cc(/C=N/O)cc(Br)c1OC
InChIInChI=1S/C9H10BrNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3/b11-5+
InChIKeyOCNSTQXEEIHAAC-VZUCSPMQSA-N
MW260.09 g/mol
LogP2.27
Rot. Bonds3

About (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine (PubChem CID 6864707) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine
PubChem CID6864707
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name(NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1cc(/C=N/O)cc(Br)c1OC
InChIInChI=1S/C9H10BrNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3/b11-5+
InChIKeyOCNSTQXEEIHAAC-VZUCSPMQSA-N
XLogP2.27
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 52.27
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-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine (CID 6864707) is (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine is COc1cc(/C=N/O)cc(Br)c1OC.
What is the InChIKey of (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
The InChIKey is OCNSTQXEEIHAAC-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3/b11-5+.
What are the key properties of (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine has a molecular weight of 260.09 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6864707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).