dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate

C13H14N2O5 — CID 57449667

IUPACdimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccncc1NC(C)=O)C(=O)OC
InChIInChI=1S/C13H14N2O5/c1-8(16)15-11-7-14-5-4-9(11)6-10(12(17)19-2)13(18)20-3/h4-7H,1-3H3,(H,15,16)
InChIKeyJMLZBMGNQVHATB-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.77
Rot. Bonds4

About dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate

dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate (PubChem CID 57449667) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate
PubChem CID57449667
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namedimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccncc1NC(C)=O)C(=O)OC
InChIInChI=1S/C13H14N2O5/c1-8(16)15-11-7-14-5-4-9(11)6-10(12(17)19-2)13(18)20-3/h4-7H,1-3H3,(H,15,16)
InChIKeyJMLZBMGNQVHATB-UHFFFAOYSA-N
XLogP0.77
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.77
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

dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
N-(4-amino-3-pyridinyl)acetamide
CID 11593462
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
N-[4-(2-methylpropyl)-3-pyridinyl]acetamide
CID 123762017
N-(3-sulfanyl-4-pyridinyl)acetamide
CID 119086581
sodium 2-(3-acetamido-4-pyridinyl)acetate
CID 166428394
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl N-(4-methyl-3-pyridinyl)carbamate
CID 11672725
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
CID 68898452
methyl 3-(ethenylamino)pyridine-4-carboxylate
CID 144656396

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate (CID 57449667) is dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate is COC(=O)C(=Cc1ccncc1NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate?
The InChIKey is JMLZBMGNQVHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(16)15-11-7-14-5-4-9(11)6-10(12(17)19-2)13(18)20-3/h4-7H,1-3H3,(H,15,16).
What are the key properties of dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate?
dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate has a molecular weight of 278.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-acetamido-4-pyridinyl)methylidene]propanedioate is sourced from PubChem (CID 57449667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).