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

C18H15N3O3 — CID 4002691

IUPAC2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15N3O3/c1-2-13-3-7-16(8-4-13)20-18(22)15(12-19)11-14-5-9-17(10-6-14)21(23)24/h3-11H,2H2,1H3,(H,20,22)
InChIKeyUFVXDWXSHKBDBI-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.70
Rot. Bonds5

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

2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4002691) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4002691
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15N3O3/c1-2-13-3-7-16(8-4-13)20-18(22)15(12-19)11-14-5-9-17(10-6-14)21(23)24/h3-11H,2H2,1H3,(H,20,22)
InChIKeyUFVXDWXSHKBDBI-UHFFFAOYSA-N
XLogP3.70
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.70
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

(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
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 8015185
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 9353261
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide (CID 4002691) is 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide is CCc1ccc(NC(=O)C(C#N)=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UFVXDWXSHKBDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-2-13-3-7-16(8-4-13)20-18(22)15(12-19)11-14-5-9-17(10-6-14)21(23)24/h3-11H,2H2,1H3,(H,20,22).
What are the key properties of 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4002691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).