diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate

C15H18BrNO4 — CID 15462229

IUPACdiethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C)c(Br)c1)C(=O)OCC
InChIInChI=1S/C15H18BrNO4/c1-4-20-14(18)12(15(19)21-5-2)9-17-11-7-6-10(3)13(16)8-11/h6-9,17H,4-5H2,1-3H3
InChIKeyFXWSGFONSAIDHJ-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.18
Rot. Bonds6

About diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate

diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate (PubChem CID 15462229) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
PubChem CID15462229
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namediethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C)c(Br)c1)C(=O)OCC
InChIInChI=1S/C15H18BrNO4/c1-4-20-14(18)12(15(19)21-5-2)9-17-11-7-6-10(3)13(16)8-11/h6-9,17H,4-5H2,1-3H3
InChIKeyFXWSGFONSAIDHJ-UHFFFAOYSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
CID 11610943

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate (CID 15462229) is diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(C)c(Br)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate?
The InChIKey is FXWSGFONSAIDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-4-20-14(18)12(15(19)21-5-2)9-17-11-7-6-10(3)13(16)8-11/h6-9,17H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate?
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate has a molecular weight of 356.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate is sourced from PubChem (CID 15462229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).