(NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine

C10H8ClNO2 — CID 6898091

IUPAC(NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1ccc(Cl)cc1/C=N/O
InChIInChI=1S/C10H8ClNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h1,3-4,6-7,13H,5H2/b12-7+
InChIKeyYYSACDVOGXGWEO-KPKJPENVSA-N
MW209.63 g/mol
LogP2.16
Rot. Bonds3

About (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine (PubChem CID 6898091) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
PubChem CID6898091
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name(NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1ccc(Cl)cc1/C=N/O
InChIInChI=1S/C10H8ClNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h1,3-4,6-7,13H,5H2/b12-7+
InChIKeyYYSACDVOGXGWEO-KPKJPENVSA-N
XLogP2.16
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine (CID 6898091) is (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine is C#CCOc1ccc(Cl)cc1/C=N/O.
What is the InChIKey of (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The InChIKey is YYSACDVOGXGWEO-KPKJPENVSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h1,3-4,6-7,13H,5H2/b12-7+.
What are the key properties of (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine has a molecular weight of 209.63 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6898091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).