2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide

C16H10FN3O3 — CID 3134707

IUPAC2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10FN3O3/c17-13-3-1-11(2-4-13)9-12(10-18)16(21)19-14-5-7-15(8-6-14)20(22)23/h1-9H,(H,19,21)
InChIKeyPRPRYTRPWWMJGF-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.28
Rot. Bonds4

About 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide

2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 3134707) has the molecular formula C16H10FN3O3 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID3134707
Molecular FormulaC16H10FN3O3
Molecular Weight311.27 g/mol
Exact Mass311.07
IUPAC Name2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10FN3O3/c17-13-3-1-11(2-4-13)9-12(10-18)16(21)19-14-5-7-15(8-6-14)20(22)23/h1-9H,(H,19,21)
InChIKeyPRPRYTRPWWMJGF-UHFFFAOYSA-N
XLogP3.28
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.28
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

2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide
CID 17372427
(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 6278764
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 3478562

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide (CID 3134707) is 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide is N#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PRPRYTRPWWMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3/c17-13-3-1-11(2-4-13)9-12(10-18)16(21)19-14-5-7-15(8-6-14)20(22)23/h1-9H,(H,19,21).
What are the key properties of 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide?
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 311.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3134707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).