ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate

C12H10Cl3N3O2 — CID 70486646

IUPACethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNNc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H10Cl3N3O2/c1-2-20-12(19)7(5-16)6-17-18-9-4-3-8(13)10(14)11(9)15/h3-4,6,17-18H,2H2,1H3
InChIKeyFZMOFHNWGNIUAP-UHFFFAOYSA-N
MW334.59 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate

ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate (PubChem CID 70486646) has the molecular formula C12H10Cl3N3O2 and a molecular weight of 334.59 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
PubChem CID70486646
Molecular FormulaC12H10Cl3N3O2
Molecular Weight334.59 g/mol
Exact Mass332.98
IUPAC Nameethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNNc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H10Cl3N3O2/c1-2-20-12(19)7(5-16)6-17-18-9-4-3-8(13)10(14)11(9)15/h3-4,6,17-18H,2H2,1H3
InChIKeyFZMOFHNWGNIUAP-UHFFFAOYSA-N
XLogP3.53
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811691
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate (CID 70486646) is ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate is CCOC(=O)C(C#N)=CNNc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate?
The InChIKey is FZMOFHNWGNIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O2/c1-2-20-12(19)7(5-16)6-17-18-9-4-3-8(13)10(14)11(9)15/h3-4,6,17-18H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate?
ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate has a molecular weight of 334.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate is sourced from PubChem (CID 70486646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).