methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate

C16H13N3O2 — CID 46915929

IUPACmethyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)14-6-2-13(3-7-14)11-18-19-15-8-4-12(10-17)5-9-15/h2-9,11,19H,1H3/b18-11+
InChIKeyXXAPKIWKGRKBHB-WOJGMQOQSA-N
MW279.30 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate (PubChem CID 46915929) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
PubChem CID46915929
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Namemethyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)14-6-2-13(3-7-14)11-18-19-15-8-4-12(10-17)5-9-15/h2-9,11,19H,1H3/b18-11+
InChIKeyXXAPKIWKGRKBHB-WOJGMQOQSA-N
XLogP2.79
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate (CID 46915929) is methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate?
The InChIKey is XXAPKIWKGRKBHB-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-16(20)14-6-2-13(3-7-14)11-18-19-15-8-4-12(10-17)5-9-15/h2-9,11,19H,1H3/b18-11+.
What are the key properties of methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate has a molecular weight of 279.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 46915929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).