(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid

C13H11BrN2O4 — CID 70223425

IUPAC(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid
SMILESCCOC(=O)/C(=C\Nc1ccc(C#N)cc1Br)C(=O)O
InChIInChI=1S/C13H11BrN2O4/c1-2-20-13(19)9(12(17)18)7-16-11-4-3-8(6-15)5-10(11)14/h3-5,7,16H,2H2,1H3,(H,17,18)/b9-7-
InChIKeyMDLJQFBTPFYVCS-CLFYSBASSA-N
MW339.15 g/mol
LogP2.26
Rot. Bonds5

About (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid

(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid (PubChem CID 70223425) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid
PubChem CID70223425
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid
SMILESCCOC(=O)/C(=C\Nc1ccc(C#N)cc1Br)C(=O)O
InChIInChI=1S/C13H11BrN2O4/c1-2-20-13(19)9(12(17)18)7-16-11-4-3-8(6-15)5-10(11)14/h3-5,7,16H,2H2,1H3,(H,17,18)/b9-7-
InChIKeyMDLJQFBTPFYVCS-CLFYSBASSA-N
XLogP2.26
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
CID 107791384
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
CID 154157486
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
3-bromo-N-(2-bromo-4-cyanophenyl)-5-methylbenzamide
CID 104852225
2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
CID 104925790

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid (CID 70223425) is (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid is CCOC(=O)/C(=C\Nc1ccc(C#N)cc1Br)C(=O)O.
What is the InChIKey of (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid?
The InChIKey is MDLJQFBTPFYVCS-CLFYSBASSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-2-20-13(19)9(12(17)18)7-16-11-4-3-8(6-15)5-10(11)14/h3-5,7,16H,2H2,1H3,(H,17,18)/b9-7-.
What are the key properties of (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid?
(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid has a molecular weight of 339.15 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 70223425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).