[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate

C16H9ClN4O3 — CID 169339355

IUPAC[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate
SMILESN#CC(C#N)=NNc1cc(Cl)cc(OC(=O)c2ccccc2)c1O
InChIInChI=1S/C16H9ClN4O3/c17-11-6-13(21-20-12(8-18)9-19)15(22)14(7-11)24-16(23)10-4-2-1-3-5-10/h1-7,21-22H
InChIKeyZZQPQYZHHIYJBX-UHFFFAOYSA-N
MW340.73 g/mol
LogP3.08
Rot. Bonds4

About [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate

[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate (PubChem CID 169339355) has the molecular formula C16H9ClN4O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate.

Molecular Properties

Compound Name[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate
PubChem CID169339355
Molecular FormulaC16H9ClN4O3
Molecular Weight340.73 g/mol
Exact Mass340.04
IUPAC Name[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate
SMILESN#CC(C#N)=NNc1cc(Cl)cc(OC(=O)c2ccccc2)c1O
InChIInChI=1S/C16H9ClN4O3/c17-11-6-13(21-20-12(8-18)9-19)15(22)14(7-11)24-16(23)10-4-2-1-3-5-10/h1-7,21-22H
InChIKeyZZQPQYZHHIYJBX-UHFFFAOYSA-N
XLogP3.08
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-3-[(2-cyanoacetyl)amino]-2-hydroxyphenyl] benzoate
CID 168521810
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
2-[[2-(3-chlorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169338954
2-[[2-(2-chlorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 139663745
2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
CID 169339144
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
2-[(5-chloro-8-hydroxyquinolin-7-yl)hydrazinylidene]propanedinitrile
CID 169339177
(2-cyanatophenyl) benzoate
CID 151830190
5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338504
(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate
CID 90349965

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate?
The IUPAC name of [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate (CID 169339355) is [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate.
What is the SMILES notation for [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate?
The canonical SMILES for [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate is N#CC(C#N)=NNc1cc(Cl)cc(OC(=O)c2ccccc2)c1O.
What is the InChIKey of [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate?
The InChIKey is ZZQPQYZHHIYJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O3/c17-11-6-13(21-20-12(8-18)9-19)15(22)14(7-11)24-16(23)10-4-2-1-3-5-10/h1-7,21-22H.
What are the key properties of [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate?
[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate has a molecular weight of 340.73 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate is sourced from PubChem (CID 169339355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).