3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid

C13H16N2O3 — CID 144656393

IUPAC3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
SMILESC/C=C\C(CNc1cnccc1C(=O)O)=C(/C)O
InChIInChI=1S/C13H16N2O3/c1-3-4-10(9(2)16)7-15-12-8-14-6-5-11(12)13(17)18/h3-6,8,15-16H,7H2,1-2H3,(H,17,18)/b4-3-,10-9-
InChIKeyIKUGVUFTDJROIX-RTAKVZRXSA-N
MW248.28 g/mol
LogP2.60
Rot. Bonds5

About 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid

3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid (PubChem CID 144656393) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
PubChem CID144656393
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
SMILESC/C=C\C(CNc1cnccc1C(=O)O)=C(/C)O
InChIInChI=1S/C13H16N2O3/c1-3-4-10(9(2)16)7-15-12-8-14-6-5-11(12)13(17)18/h3-6,8,15-16H,7H2,1-2H3,(H,17,18)/b4-3-,10-9-
InChIKeyIKUGVUFTDJROIX-RTAKVZRXSA-N
XLogP2.60
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(ethylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 105062601
3-(1,2-oxazol-3-ylmethylamino)pyridine-4-carboxylic acid
CID 114288825
4-(2-methylprop-2-enylamino)pyridine-3-carboxylic acid
CID 114617444
3-(4-hydroxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 83187293
3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429526
3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 114286469
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 114136276
4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
3-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-4-carboxylic acid
CID 103968372
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106345806
3-acetylpyridine-4-carboxylic acid
CID 19902844

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid (CID 144656393) is 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid is C/C=C\C(CNc1cnccc1C(=O)O)=C(/C)O.
What is the InChIKey of 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid?
The InChIKey is IKUGVUFTDJROIX-RTAKVZRXSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-4-10(9(2)16)7-15-12-8-14-6-5-11(12)13(17)18/h3-6,8,15-16H,7H2,1-2H3,(H,17,18)/b4-3-,10-9-.
What are the key properties of 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid?
3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 144656393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).