ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate

C12H10FN3O4 — CID 2781130

IUPACethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H10FN3O4/c1-2-20-12(17)8(6-14)7-15-11-5-9(16(18)19)3-4-10(11)13/h3-5,7,15H,2H2,1H3/b8-7+
InChIKeyXLNLNUUTCPUNBQ-BQYQJAHWSA-N
MW279.23 g/mol
LogP2.12
Rot. Bonds5

About ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate (PubChem CID 2781130) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
PubChem CID2781130
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Nameethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H10FN3O4/c1-2-20-12(17)8(6-14)7-15-11-5-9(16(18)19)3-4-10(11)13/h3-5,7,15H,2H2,1H3/b8-7+
InChIKeyXLNLNUUTCPUNBQ-BQYQJAHWSA-N
XLogP2.12
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.12
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate (CID 2781130) is ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate?
The InChIKey is XLNLNUUTCPUNBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-2-20-12(17)8(6-14)7-15-11-5-9(16(18)19)3-4-10(11)13/h3-5,7,15H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate has a molecular weight of 279.23 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate is sourced from PubChem (CID 2781130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).