(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

C17H11Br2N3O4 — CID 20834842

IUPAC(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H11Br2N3O4/c1-26-16-14(18)7-10(8-15(16)19)6-11(9-20)17(23)21-12-2-4-13(5-3-12)22(24)25/h2-8H,1H3,(H,21,23)/b11-6-
InChIKeyHBMYOXKUCSKDFL-WDZFZDKYSA-N
MW481.10 g/mol
LogP4.67
Rot. Bonds5

About (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 20834842) has the molecular formula C17H11Br2N3O4 and a molecular weight of 481.10 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID20834842
Molecular FormulaC17H11Br2N3O4
Molecular Weight481.10 g/mol
Exact Mass478.91
IUPAC Name(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H11Br2N3O4/c1-26-16-14(18)7-10(8-15(16)19)6-11(9-20)17(23)21-12-2-4-13(5-3-12)22(24)25/h2-8H,1H3,(H,21,23)/b11-6-
InChIKeyHBMYOXKUCSKDFL-WDZFZDKYSA-N
XLogP4.67
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.10
LogP ≤ 54.67
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-nitrophenyl)prop-2-enamide
CID 75409044
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 3624457
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126092281

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (CID 20834842) is (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is COc1c(Br)cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HBMYOXKUCSKDFL-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H11Br2N3O4/c1-26-16-14(18)7-10(8-15(16)19)6-11(9-20)17(23)21-12-2-4-13(5-3-12)22(24)25/h2-8H,1H3,(H,21,23)/b11-6-.
What are the key properties of (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 481.10 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 20834842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).