(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C18H14BrN3O4 — CID 75409044

IUPAC(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H14BrN3O4/c1-2-26-17-8-3-12(10-16(17)19)9-13(11-20)18(23)21-14-4-6-15(7-5-14)22(24)25/h3-10H,2H2,1H3,(H,21,23)/b13-9-
InChIKeyLNJJGPGYMWOYSX-LCYFTJDESA-N
MW416.23 g/mol
LogP4.30
Rot. Bonds6

About (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide

(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 75409044) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
PubChem CID75409044
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H14BrN3O4/c1-2-26-17-8-3-12(10-16(17)19)9-13(11-20)18(23)21-14-4-6-15(7-5-14)22(24)25/h3-10H,2H2,1H3,(H,21,23)/b13-9-
InChIKeyLNJJGPGYMWOYSX-LCYFTJDESA-N
XLogP4.30
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.30
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 4095705
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
CID 93012127
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 75409044) is (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LNJJGPGYMWOYSX-LCYFTJDESA-N. The full InChI is InChI=1S/C18H14BrN3O4/c1-2-26-17-8-3-12(10-16(17)19)9-13(11-20)18(23)21-14-4-6-15(7-5-14)22(24)25/h3-10H,2H2,1H3,(H,21,23)/b13-9-.
What are the key properties of (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 416.23 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 75409044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).