dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate

C12H13NO4 — CID 138963152

IUPACdimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(C)nc1)C(=O)OC
InChIInChI=1S/C12H13NO4/c1-8-4-5-9(7-13-8)6-10(11(14)16-2)12(15)17-3/h4-7H,1-3H3
InChIKeyMQJITJIJIIUEHS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.12
Rot. Bonds3

About dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate

dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate (PubChem CID 138963152) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
PubChem CID138963152
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namedimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(C)nc1)C(=O)OC
InChIInChI=1S/C12H13NO4/c1-8-4-5-9(7-13-8)6-10(11(14)16-2)12(15)17-3/h4-7H,1-3H3
InChIKeyMQJITJIJIIUEHS-UHFFFAOYSA-N
XLogP1.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
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

dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
dimethyl 2-[[4-(bromomethyl)-3-chlorophenyl]methylidene]propanedioate
CID 21314587
5-[(E)-2-iodoethenyl]-2-methylpyridine
CID 88570744
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 104823182
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate (CID 138963152) is dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate is COC(=O)C(=Cc1ccc(C)nc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate?
The InChIKey is MQJITJIJIIUEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-4-5-9(7-13-8)6-10(11(14)16-2)12(15)17-3/h4-7H,1-3H3.
What are the key properties of dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate?
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate has a molecular weight of 235.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate is sourced from PubChem (CID 138963152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).