3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C18H14BrN3O5 — CID 3545065

IUPAC3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14BrN3O5/c1-2-27-14-5-3-13(4-6-14)21-18(24)12(10-20)7-11-8-15(19)17(23)16(9-11)22(25)26/h3-9,23H,2H2,1H3,(H,21,24)
InChIKeyKHUXIODLPPIKRG-UHFFFAOYSA-N
MW432.23 g/mol
LogP4.01
Rot. Bonds6

About 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 3545065) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID3545065
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14BrN3O5/c1-2-27-14-5-3-13(4-6-14)21-18(24)12(10-20)7-11-8-15(19)17(23)16(9-11)22(25)26/h3-9,23H,2H2,1H3,(H,21,24)
InChIKeyKHUXIODLPPIKRG-UHFFFAOYSA-N
XLogP4.01
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
(E)-3-(3-bromo-4-hydroxy-5-iodophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234567
(E)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 6278764
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126052023
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 3545065) is 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)C(C#N)=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is KHUXIODLPPIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-2-27-14-5-3-13(4-6-14)21-18(24)12(10-20)7-11-8-15(19)17(23)16(9-11)22(25)26/h3-9,23H,2H2,1H3,(H,21,24).
What are the key properties of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 432.23 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3545065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).