(NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine

C11H10ClNO3 — CID 6898111

IUPAC(NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1c(Cl)cc(/C=N/O)cc1OC
InChIInChI=1S/C11H10ClNO3/c1-3-4-16-11-9(12)5-8(7-13-14)6-10(11)15-2/h1,5-7,14H,4H2,2H3/b13-7+
InChIKeyOUWRHUPJNGGXOW-NTUHNPAUSA-N
MW239.66 g/mol
LogP2.17
Rot. Bonds4

About (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine (PubChem CID 6898111) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
PubChem CID6898111
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name(NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1c(Cl)cc(/C=N/O)cc1OC
InChIInChI=1S/C11H10ClNO3/c1-3-4-16-11-9(12)5-8(7-13-14)6-10(11)15-2/h1,5-7,14H,4H2,2H3/b13-7+
InChIKeyOUWRHUPJNGGXOW-NTUHNPAUSA-N
XLogP2.17
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine (CID 6898111) is (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine is C#CCOc1c(Cl)cc(/C=N/O)cc1OC.
What is the InChIKey of (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The InChIKey is OUWRHUPJNGGXOW-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-3-4-16-11-9(12)5-8(7-13-14)6-10(11)15-2/h1,5-7,14H,4H2,2H3/b13-7+.
What are the key properties of (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine has a molecular weight of 239.66 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6898111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).