(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid

C11H11NO2 — CID 116822591

IUPAC(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1cccnc1
InChIInChI=1S/C11H11NO2/c1-9(4-2-6-11(13)14)10-5-3-7-12-8-10/h2-8H,1H3,(H,13,14)/b6-2+,9-4+
InChIKeyKKUKATLLUFRCEB-MXHAZWSOSA-N
MW189.21 g/mol
LogP2.13
Rot. Bonds3

About (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid

(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid (PubChem CID 116822591) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid
PubChem CID116822591
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1cccnc1
InChIInChI=1S/C11H11NO2/c1-9(4-2-6-11(13)14)10-5-3-7-12-8-10/h2-8H,1H3,(H,13,14)/b6-2+,9-4+
InChIKeyKKUKATLLUFRCEB-MXHAZWSOSA-N
XLogP2.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
4-[(Z)-2-pyridin-3-ylprop-1-enyl]benzoic acid
CID 139662210
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
nickel;pyridine-3-carboxylic acid
CID 174049937
CID 157283677
CID 157283677
1-pyridin-3-ylethanethione
CID 11815891
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid (CID 116822591) is (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1cccnc1.
What is the InChIKey of (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid?
The InChIKey is KKUKATLLUFRCEB-MXHAZWSOSA-N. The full InChI is InChI=1S/C11H11NO2/c1-9(4-2-6-11(13)14)10-5-3-7-12-8-10/h2-8H,1H3,(H,13,14)/b6-2+,9-4+.
What are the key properties of (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid?
(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid has a molecular weight of 189.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid is sourced from PubChem (CID 116822591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).