2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide

C10H6FN3O3 — CID 54446537

IUPAC2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C10H6FN3O3/c11-8-2-1-6(9(4-8)14(16)17)3-7(5-12)10(13)15/h1-4H,(H2,13,15)
InChIKeyWRXIZUCDAQHCRZ-UHFFFAOYSA-N
MW235.17 g/mol
LogP1.13
Rot. Bonds3

About 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide

2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide (PubChem CID 54446537) has the molecular formula C10H6FN3O3 and a molecular weight of 235.17 g/mol. Its IUPAC name is 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide
PubChem CID54446537
Molecular FormulaC10H6FN3O3
Molecular Weight235.17 g/mol
Exact Mass235.04
IUPAC Name2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C10H6FN3O3/c11-8-2-1-6(9(4-8)14(16)17)3-7(5-12)10(13)15/h1-4H,(H2,13,15)
InChIKeyWRXIZUCDAQHCRZ-UHFFFAOYSA-N
XLogP1.13
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide
CID 70608073
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 62124702
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
CID 71997115
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
(E)-2-cyano-3-(2,4-dimethoxy-5-nitrophenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351073
(4-fluoro-2-nitrophenyl)urea
CID 69476086
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide (CID 54446537) is 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide is N#CC(=Cc1ccc(F)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?
The InChIKey is WRXIZUCDAQHCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3O3/c11-8-2-1-6(9(4-8)14(16)17)3-7(5-12)10(13)15/h1-4H,(H2,13,15).
What are the key properties of 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide?
2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide has a molecular weight of 235.17 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-fluoro-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54446537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).