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

C13H15BrN2O4 — CID 137391073

IUPACdiethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccncc1Br)C(=O)OCC
InChIInChI=1S/C13H15BrN2O4/c1-3-19-12(17)9(13(18)20-4-2)7-16-11-5-6-15-8-10(11)14/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyMIZOIMFLKZMRAL-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.27
Rot. Bonds6

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

diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate (PubChem CID 137391073) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
PubChem CID137391073
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Namediethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccncc1Br)C(=O)OCC
InChIInChI=1S/C13H15BrN2O4/c1-3-19-12(17)9(13(18)20-4-2)7-16-11-5-6-15-8-10(11)14/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyMIZOIMFLKZMRAL-UHFFFAOYSA-N
XLogP2.27
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 2-amino-2-(3-bromo-4-pyridinyl)acetate
CID 121230185
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
ethyl N-[(3-bromo-4-pyridinyl)sulfamoyl]carbamate
CID 114463883
(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid
CID 70223425
diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
CID 13309023
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate (CID 137391073) is diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccncc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is MIZOIMFLKZMRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-3-19-12(17)9(13(18)20-4-2)7-16-11-5-6-15-8-10(11)14/h5-8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 343.18 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 137391073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).