2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid

C14H12N2O4 — CID 77003732

IUPAC2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)Nc2ncccc2C(=O)O)o1
InChIInChI=1S/C14H12N2O4/c1-9-4-5-10(20-9)6-7-12(17)16-13-11(14(18)19)3-2-8-15-13/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyJTKFLECTSVQODI-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.33
Rot. Bonds4

About 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid

2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid (PubChem CID 77003732) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
PubChem CID77003732
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)Nc2ncccc2C(=O)O)o1
InChIInChI=1S/C14H12N2O4/c1-9-4-5-10(20-9)6-7-12(17)16-13-11(14(18)19)3-2-8-15-13/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyJTKFLECTSVQODI-UHFFFAOYSA-N
XLogP2.33
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-pyridinyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4988689
3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037436
3-(5-methylfuran-2-yl)-N-quinolin-8-ylprop-2-enamide
CID 721179
(E)-N-[2-(dimethylamino)-3-pyridinyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 47234593
(E)-3-(5-methylfuran-2-yl)-N-quinolin-5-ylprop-2-enamide
CID 874993
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037411
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 91422896
2-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003733
3-(5-methylfuran-2-yl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393608
N-[2-(dimethylamino)pyrimidin-5-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 71910936

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid (CID 77003732) is 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid is Cc1ccc(C=CC(=O)Nc2ncccc2C(=O)O)o1.
What is the InChIKey of 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The InChIKey is JTKFLECTSVQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-4-5-10(20-9)6-7-12(17)16-13-11(14(18)19)3-2-8-15-13/h2-8H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 77003732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).