ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate

C14H13FN4O2 — CID 3565629

IUPACethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNN(C)c1cccc(F)c1C#N
InChIInChI=1S/C14H13FN4O2/c1-3-21-14(20)10(7-16)9-18-19(2)13-6-4-5-12(15)11(13)8-17/h4-6,9,18H,3H2,1-2H3
InChIKeySKILVSLWSJLRPH-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.61
Rot. Bonds5

About ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate

ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate (PubChem CID 3565629) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate
PubChem CID3565629
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Nameethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNN(C)c1cccc(F)c1C#N
InChIInChI=1S/C14H13FN4O2/c1-3-21-14(20)10(7-16)9-18-19(2)13-6-4-5-12(15)11(13)8-17/h4-6,9,18H,3H2,1-2H3
InChIKeySKILVSLWSJLRPH-UHFFFAOYSA-N
XLogP1.61
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate (CID 3565629) is ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate is CCOC(=O)C(C#N)=CNN(C)c1cccc(F)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate?
The InChIKey is SKILVSLWSJLRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-3-21-14(20)10(7-16)9-18-19(2)13-6-4-5-12(15)11(13)8-17/h4-6,9,18H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate?
ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate has a molecular weight of 288.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate is sourced from PubChem (CID 3565629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).