3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid

C14H12N2O4 — CID 77037436

IUPAC3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
SMILESCc1ccc(C=CC(=O)Nc2cnccc2C(=O)O)o1
InChIInChI=1S/C14H12N2O4/c1-9-2-3-10(20-9)4-5-13(17)16-12-8-15-7-6-11(12)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyQRXZAUGXFAFQRS-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.33
Rot. Bonds4

About 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid

3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid (PubChem CID 77037436) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
PubChem CID77037436
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
SMILESCc1ccc(C=CC(=O)Nc2cnccc2C(=O)O)o1
InChIInChI=1S/C14H12N2O4/c1-9-2-3-10(20-9)4-5-13(17)16-12-8-15-7-6-11(12)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyQRXZAUGXFAFQRS-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

2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003732
(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-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
3-(5-methylfuran-2-yl)-N-quinolin-8-ylprop-2-enamide
CID 721179
N-(2-chloro-3-pyridinyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4988689
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037411
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037425
(E)-N-[2-(dimethylamino)-3-pyridinyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 47234593
3-(5-methylfuran-2-yl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393608
(E)-3-(5-methylfuran-2-yl)-N-quinolin-5-ylprop-2-enamide
CID 874993
(E)-3-(5-methylfuran-2-yl)-N-naphthalen-2-ylprop-2-enamide
CID 2146457
(E)-3-(5-methylfuran-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 897086

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid (CID 77037436) is 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid is Cc1ccc(C=CC(=O)Nc2cnccc2C(=O)O)o1.
What is the InChIKey of 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
The InChIKey is QRXZAUGXFAFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-2-3-10(20-9)4-5-13(17)16-12-8-15-7-6-11(12)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-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 3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77037436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).