[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid

C19H13Cl2N5O3 — CID 173389699

IUPAC[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid
SMILESCC(C#N)(c1ccc(Cl)cc1)c1ccc(NN=C(C#N)C(=O)NC(=O)O)cc1Cl
InChIInChI=1S/C19H13Cl2N5O3/c1-19(10-23,11-2-4-12(20)5-3-11)14-7-6-13(8-15(14)21)25-26-16(9-22)17(27)24-18(28)29/h2-8,25H,1H3,(H,24,27)(H,28,29)
InChIKeyJDBCYJHGESHDFY-UHFFFAOYSA-N
MW430.25 g/mol
LogP3.91
Rot. Bonds5

About [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid

[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid (PubChem CID 173389699) has the molecular formula C19H13Cl2N5O3 and a molecular weight of 430.25 g/mol. Its IUPAC name is [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid
PubChem CID173389699
Molecular FormulaC19H13Cl2N5O3
Molecular Weight430.25 g/mol
Exact Mass429.04
IUPAC Name[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid
SMILESCC(C#N)(c1ccc(Cl)cc1)c1ccc(NN=C(C#N)C(=O)NC(=O)O)cc1Cl
InChIInChI=1S/C19H13Cl2N5O3/c1-19(10-23,11-2-4-12(20)5-3-11)14-7-6-13(8-15(14)21)25-26-16(9-22)17(27)24-18(28)29/h2-8,25H,1H3,(H,24,27)(H,28,29)
InChIKeyJDBCYJHGESHDFY-UHFFFAOYSA-N
XLogP3.91
TPSA138.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid
CID 174215890
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 171377360
N-(4-chloroanilino)-2-(2-cyclopentylidenehydrazinyl)-2-oxoethanimidoyl cyanide
CID 4249266
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
CID 155268357
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
CID 78155214
[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922208
N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 23275175

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid?
The IUPAC name of [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid (CID 173389699) is [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid.
What is the SMILES notation for [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid?
The canonical SMILES for [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid is CC(C#N)(c1ccc(Cl)cc1)c1ccc(NN=C(C#N)C(=O)NC(=O)O)cc1Cl.
What is the InChIKey of [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid?
The InChIKey is JDBCYJHGESHDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O3/c1-19(10-23,11-2-4-12(20)5-3-11)14-7-6-13(8-15(14)21)25-26-16(9-22)17(27)24-18(28)29/h2-8,25H,1H3,(H,24,27)(H,28,29).
What are the key properties of [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid?
[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid has a molecular weight of 430.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid is sourced from PubChem (CID 173389699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).