(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid

C11H11NO4 — CID 82158727

IUPAC(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid
SMILESO=C(O)CC/C(=C\c1ccccn1)C(=O)O
InChIInChI=1S/C11H11NO4/c13-10(14)5-4-8(11(15)16)7-9-3-1-2-6-12-9/h1-3,6-7H,4-5H2,(H,13,14)(H,15,16)/b8-7+
InChIKeyHHFBRUIGHAGONH-BQYQJAHWSA-N
MW221.21 g/mol
LogP1.41
Rot. Bonds5

About (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid

(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid (PubChem CID 82158727) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid.

Molecular Properties

Compound Name(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid
PubChem CID82158727
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid
SMILESO=C(O)CC/C(=C\c1ccccn1)C(=O)O
InChIInChI=1S/C11H11NO4/c13-10(14)5-4-8(11(15)16)7-9-3-1-2-6-12-9/h1-3,6-7H,4-5H2,(H,13,14)(H,15,16)/b8-7+
InChIKeyHHFBRUIGHAGONH-BQYQJAHWSA-N
XLogP1.41
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.41
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

(2Z)-2-(pyridin-2-ylmethylidene)hexanal
CID 88508885
2-ethenylpyridine;hexanoic acid
CID 175076287
(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
CID 82160261
4-pyridin-2-ylbut-3-enamide
CID 170797301
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773
(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione
CID 58441700
(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
CID 82160259
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
(Z)-3,3,3-trichloro-1-pyridin-2-ylprop-1-en-2-ol
CID 164511358
(Z)-1-phenyl-2-pyridin-2-ylethenamine
CID 13266377
(Z)-2-chloro-3-pyridin-2-ylprop-2-enal
CID 12946087
2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid?
The IUPAC name of (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid (CID 82158727) is (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid.
What is the SMILES notation for (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid?
The canonical SMILES for (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid is O=C(O)CC/C(=C\c1ccccn1)C(=O)O.
What is the InChIKey of (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid?
The InChIKey is HHFBRUIGHAGONH-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10(14)5-4-8(11(15)16)7-9-3-1-2-6-12-9/h1-3,6-7H,4-5H2,(H,13,14)(H,15,16)/b8-7+.
What are the key properties of (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid?
(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid has a molecular weight of 221.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid is sourced from PubChem (CID 82158727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).