(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine

C12H12ClNO3 — CID 124581265

IUPAC(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1c(Cl)cc(/C=N\O)cc1OCC
InChIInChI=1S/C12H12ClNO3/c1-3-5-17-12-10(13)6-9(8-14-15)7-11(12)16-4-2/h1,6-8,15H,4-5H2,2H3/b14-8-
InChIKeyRBMKMJJGCQITFJ-ZSOIEALJSA-N
MW253.68 g/mol
LogP2.56
Rot. Bonds5

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

(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine (PubChem CID 124581265) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
PubChem CID124581265
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1c(Cl)cc(/C=N\O)cc1OCC
InChIInChI=1S/C12H12ClNO3/c1-3-5-17-12-10(13)6-9(8-14-15)7-11(12)16-4-2/h1,6-8,15H,4-5H2,2H3/b14-8-
InChIKeyRBMKMJJGCQITFJ-ZSOIEALJSA-N
XLogP2.56
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.56
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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Related Compounds

(NE)-N-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6894421
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
(NZ)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 5412015
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 20985091
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
(1S,2S,6R,7S)-4-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23350550
N-[[3-chloro-4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 22682909
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
(NE)-N-[[3-chloro-5-ethoxy-4-(3-phenylpropoxy)phenyl]methylidene]hydroxylamine
CID 42206329
N-[[3-chloro-5-ethoxy-4-[2-(4-ethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22686275
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine (CID 124581265) is (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine is C#CCOc1c(Cl)cc(/C=N\O)cc1OCC.
What is the InChIKey of (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The InChIKey is RBMKMJJGCQITFJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-5-17-12-10(13)6-9(8-14-15)7-11(12)16-4-2/h1,6-8,15H,4-5H2,2H3/b14-8-.
What are the key properties of (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine has a molecular weight of 253.68 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 124581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).