ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate

C13H10FN3O2 — CID 2798032

IUPACethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(F)c1C#N
InChIInChI=1S/C13H10FN3O2/c1-2-19-13(18)9(6-15)8-17-12-5-3-4-11(14)10(12)7-16/h3-5,8,17H,2H2,1H3/b9-8+
InChIKeyOXGKSBBKPKXZEO-CMDGGOBGSA-N
MW259.24 g/mol
LogP2.08
Rot. Bonds4

About ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate (PubChem CID 2798032) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate
PubChem CID2798032
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Nameethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(F)c1C#N
InChIInChI=1S/C13H10FN3O2/c1-2-19-13(18)9(6-15)8-17-12-5-3-4-11(14)10(12)7-16/h3-5,8,17H,2H2,1H3/b9-8+
InChIKeyOXGKSBBKPKXZEO-CMDGGOBGSA-N
XLogP2.08
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
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'}

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Related Compounds

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CID 1989756
5J-040
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Ethyl (2z)-3-(biphenyl-3-ylamino)-2-cyanoprop-2-enoate
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ethyl (2Z)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
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1(2H)-Quinolineacrylic acid, 3,4-dihydro-alpha-cyano-, ethyl ester
CID 2836084
ethyl (2E)-2-cyano-3-[(4-fluorophenyl)amino]prop-2-enoate
CID 718541
Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate
CID 96560
Ethyl 3-cyano-4-(4-fluoroanilino)-2-oxo-3-butenoate
CID 6110988
Ethyl 2-cyano-3-[2-(2-cyano-3-fluorophenyl)-2-methylhydrazinyl]prop-2-enoate
CID 3565629
Diethyl 2-[[2-(trifluoromethyl)anilino]methylidene]propanedioate
CID 3107365

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate (CID 2798032) is ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(F)c1C#N.
What is the InChIKey of ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate?
The InChIKey is OXGKSBBKPKXZEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-2-19-13(18)9(6-15)8-17-12-5-3-4-11(14)10(12)7-16/h3-5,8,17H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate has a molecular weight of 259.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2-cyano-3-fluoroanilino)prop-2-enoate is sourced from PubChem (CID 2798032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).