ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate

C15H17N3O3 — CID 8812060

IUPACethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)c1ccc(CC)cc1
InChIInChI=1S/C15H17N3O3/c1-3-11-5-7-12(8-6-11)14(19)18-17-10-13(9-16)15(20)21-4-2/h5-8,10,17H,3-4H2,1-2H3,(H,18,19)/b13-10+
InChIKeyMGHTUXCINBXDHL-JLHYYAGUSA-N
MW287.32 g/mol
LogP1.45
Rot. Bonds6

About ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate (PubChem CID 8812060) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
PubChem CID8812060
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)c1ccc(CC)cc1
InChIInChI=1S/C15H17N3O3/c1-3-11-5-7-12(8-6-11)14(19)18-17-10-13(9-16)15(20)21-4-2/h5-8,10,17H,3-4H2,1-2H3,(H,18,19)/b13-10+
InChIKeyMGHTUXCINBXDHL-JLHYYAGUSA-N
XLogP1.45
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
CID 84842180
ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 7594504
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812117
ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811691
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812468

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate (CID 8812060) is ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)c1ccc(CC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate?
The InChIKey is MGHTUXCINBXDHL-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-11-5-7-12(8-6-11)14(19)18-17-10-13(9-16)15(20)21-4-2/h5-8,10,17H,3-4H2,1-2H3,(H,18,19)/b13-10+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate has a molecular weight of 287.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate is sourced from PubChem (CID 8812060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).