5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid

C12H12N2O3 — CID 55164654

IUPAC5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
SMILESC/C=C/C=C/C(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-2-3-4-5-11(15)14-10-6-9(12(16)17)7-13-8-10/h2-8H,1H3,(H,14,15)(H,16,17)/b3-2+,5-4+
InChIKeyRKQPKUKHYZXZOD-MQQKCMAXSA-N
MW232.24 g/mol
LogP1.85
Rot. Bonds4

About 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid

5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid (PubChem CID 55164654) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
PubChem CID55164654
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
SMILESC/C=C/C=C/C(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-2-3-4-5-11(15)14-10-6-9(12(16)17)7-13-8-10/h2-8H,1H3,(H,14,15)(H,16,17)/b3-2+,5-4+
InChIKeyRKQPKUKHYZXZOD-MQQKCMAXSA-N
XLogP1.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.85
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

4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 99872148
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
CID 138491249
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
5-(but-2-ynoylamino)pyridine-3-carboxylic acid
CID 107986663
4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid
CID 154810509
(2E,4E)-N-(4-acetylphenyl)hexa-2,4-dienamide
CID 26664564
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
CID 77034280
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
5-(3,3-dimethylbutan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 113457986
5-[[(2S)-2-aminobutanoyl]amino]pyridine-3-carboxylic acid
CID 79022911
5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid
CID 146674947

Frequently Asked Questions

What is the IUPAC name of 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid (CID 55164654) is 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid is C/C=C/C=C/C(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is RKQPKUKHYZXZOD-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-3-4-5-11(15)14-10-6-9(12(16)17)7-13-8-10/h2-8H,1H3,(H,14,15)(H,16,17)/b3-2+,5-4+.
What are the key properties of 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid?
5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 55164654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).