(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid

C10H9NO4 — CID 82158378

IUPAC(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid
SMILESO=C(O)C/C(=C\c1ccncc1)C(=O)O
InChIInChI=1S/C10H9NO4/c12-9(13)6-8(10(14)15)5-7-1-3-11-4-2-7/h1-5H,6H2,(H,12,13)(H,14,15)/b8-5+
InChIKeyXCSMOUMQDIZWQY-VMPITWQZSA-N
MW207.19 g/mol
LogP1.02
Rot. Bonds4

About (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid

(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid (PubChem CID 82158378) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid.

Molecular Properties

Compound Name(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid
PubChem CID82158378
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid
SMILESO=C(O)C/C(=C\c1ccncc1)C(=O)O
InChIInChI=1S/C10H9NO4/c12-9(13)6-8(10(14)15)5-7-1-3-11-4-2-7/h1-5H,6H2,(H,12,13)(H,14,15)/b8-5+
InChIKeyXCSMOUMQDIZWQY-VMPITWQZSA-N
XLogP1.02
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxyphenyl)methylidene]butanedioic acid
CID 139765873
(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid
CID 66935523
(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid
CID 82581363
(1Z,6Z)-2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
CID 70470896
2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
CID 70470901
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
(E,4Z)-3-methyl-4-(pyridin-4-ylmethylidene)pent-2-enedioic acid
CID 2249506
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773
4-[(Z)-2-bromo-2-phenylethenyl]pyridine
CID 10777718
3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
CID 54180084

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid?
The IUPAC name of (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid (CID 82158378) is (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid.
What is the SMILES notation for (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid?
The canonical SMILES for (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid is O=C(O)C/C(=C\c1ccncc1)C(=O)O.
What is the InChIKey of (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid?
The InChIKey is XCSMOUMQDIZWQY-VMPITWQZSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9(13)6-8(10(14)15)5-7-1-3-11-4-2-7/h1-5H,6H2,(H,12,13)(H,14,15)/b8-5+.
What are the key properties of (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid?
(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid has a molecular weight of 207.19 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(pyridin-4-ylmethylidene)butanedioic acid is sourced from PubChem (CID 82158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).