(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid

C12H11NO4 — CID 2249506

IUPAC(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid
SMILESCC(=C\C(=O)O)/C(=C/c1ccncc1)C(=O)O
InChIInChI=1S/C12H11NO4/c1-8(6-11(14)15)10(12(16)17)7-9-2-4-13-5-3-9/h2-7H,1H3,(H,14,15)(H,16,17)/b8-6+,10-7-
InChIKeyVMOTXUYWTLORON-ZPNWEIAESA-N
MW233.22 g/mol
LogP1.58
Rot. Bonds4

About (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid

(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid (PubChem CID 2249506) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid.

Molecular Properties

Compound Name(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid
PubChem CID2249506
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid
SMILESCC(=C\C(=O)O)/C(=C/c1ccncc1)C(=O)O
InChIInChI=1S/C12H11NO4/c1-8(6-11(14)15)10(12(16)17)7-9-2-4-13-5-3-9/h2-7H,1H3,(H,14,15)(H,16,17)/b8-6+,10-7-
InChIKeyVMOTXUYWTLORON-ZPNWEIAESA-N
XLogP1.58
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
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CID 54058370
4-(9H-fluoren-3-ylmethylidene)-3-methylpent-2-enedioic acid
CID 4893327
(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378
3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
CID 54180084
4-[(Z)-2-fluoroprop-1-enyl]pyridine
CID 170619141
4-(3-bromo-2-methylprop-1-enyl)pyridine
CID 79322993
(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid
CID 82158378
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
4-[(Z)-2-bromo-2-phenylethenyl]pyridine
CID 10777718
2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 123906623
(1-bromo-2-pyridin-4-ylethenyl)-trimethylsilane
CID 172815207

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid?
The IUPAC name of (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid (CID 2249506) is (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid.
What is the SMILES notation for (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid?
The canonical SMILES for (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid is CC(=C\C(=O)O)/C(=C/c1ccncc1)C(=O)O.
What is the InChIKey of (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid?
The InChIKey is VMOTXUYWTLORON-ZPNWEIAESA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(6-11(14)15)10(12(16)17)7-9-2-4-13-5-3-9/h2-7H,1H3,(H,14,15)(H,16,17)/b8-6+,10-7-.
What are the key properties of (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid?
(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid has a molecular weight of 233.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid is sourced from PubChem (CID 2249506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).