ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate

C14H14BrNO3 — CID 176538753

IUPACethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
SMILESCCOC(=O)/C(C(C)=C=O)=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-3-19-14(18)12(9(2)8-17)13(16)10-4-6-11(15)7-5-10/h4-7H,3,16H2,1-2H3/b13-12-
InChIKeyZCDQLBUDLBLXRF-SEYXRHQNSA-N
MW324.17 g/mol
LogP2.46
Rot. Bonds4

About ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate

ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate (PubChem CID 176538753) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
PubChem CID176538753
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nameethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
SMILESCCOC(=O)/C(C(C)=C=O)=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-3-19-14(18)12(9(2)8-17)13(16)10-4-6-11(15)7-5-10/h4-7H,3,16H2,1-2H3/b13-12-
InChIKeyZCDQLBUDLBLXRF-SEYXRHQNSA-N
XLogP2.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate
CID 139449064
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
CID 59915507

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate?
The IUPAC name of ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate (CID 176538753) is ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate.
What is the SMILES notation for ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate?
The canonical SMILES for ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate is CCOC(=O)/C(C(C)=C=O)=C(\N)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate?
The InChIKey is ZCDQLBUDLBLXRF-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-19-14(18)12(9(2)8-17)13(16)10-4-6-11(15)7-5-10/h4-7H,3,16H2,1-2H3/b13-12-.
What are the key properties of ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate?
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate has a molecular weight of 324.17 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate is sourced from PubChem (CID 176538753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).