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

C9H11NO3 — CID 6861469

IUPAC(NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C=N/O)cc1OC
InChIInChI=1S/C9H11NO3/c1-12-8-4-3-7(6-10-11)5-9(8)13-2/h3-6,11H,1-2H3/b10-6+
InChIKeyLHZIVRAMZJJLAP-UXBLZVDNSA-N
MW181.19 g/mol
LogP1.51
Rot. Bonds3

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

(NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine (PubChem CID 6861469) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine
PubChem CID6861469
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C=N/O)cc1OC
InChIInChI=1S/C9H11NO3/c1-12-8-4-3-7(6-10-11)5-9(8)13-2/h3-6,11H,1-2H3/b10-6+
InChIKeyLHZIVRAMZJJLAP-UXBLZVDNSA-N
XLogP1.51
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.51
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-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine (CID 6861469) is (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine is COc1ccc(/C=N/O)cc1OC.
What is the InChIKey of (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
The InChIKey is LHZIVRAMZJJLAP-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO3/c1-12-8-4-3-7(6-10-11)5-9(8)13-2/h3-6,11H,1-2H3/b10-6+.
What are the key properties of (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine has a molecular weight of 181.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6861469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).