ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate

C18H16N4O3 — CID 4597712

IUPACethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)16(12-19)22-21-15-10-6-7-13(11-15)17(23)20-14-8-4-3-5-9-14/h3-11,21H,2H2,1H3,(H,20,23)
InChIKeyPVUMRBDOKXBYQN-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate

ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate (PubChem CID 4597712) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
PubChem CID4597712
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)16(12-19)22-21-15-10-6-7-13(11-15)17(23)20-14-8-4-3-5-9-14/h3-11,21H,2H2,1H3,(H,20,23)
InChIKeyPVUMRBDOKXBYQN-UHFFFAOYSA-N
XLogP2.79
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
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

ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 54706147
ethyl (2Z)-2-[(4-benzamido-5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetate
CID 5456548
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
CID 134868912
methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
CID 829140
phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 134918387
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate (CID 4597712) is ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate is CCOC(=O)C(C#N)=NNc1cccc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate?
The InChIKey is PVUMRBDOKXBYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-18(24)16(12-19)22-21-15-10-6-7-13(11-15)17(23)20-14-8-4-3-5-9-14/h3-11,21H,2H2,1H3,(H,20,23).
What are the key properties of ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate?
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate has a molecular weight of 336.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 4597712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).