5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid

C17H12N2O4 — CID 126800753

IUPAC5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)O)nc1C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H12N2O4/c18-10-12-3-5-14(17(20)21)19-13(12)4-1-11-2-6-15-16(9-11)23-8-7-22-15/h1-6,9H,7-8H2,(H,20,21)
InChIKeyXFXJBBVNYGAXLF-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.59
Rot. Bonds3

About 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid

5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid (PubChem CID 126800753) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid
PubChem CID126800753
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)O)nc1C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H12N2O4/c18-10-12-3-5-14(17(20)21)19-13(12)4-1-11-2-6-15-16(9-11)23-8-7-22-15/h1-6,9H,7-8H2,(H,20,21)
InChIKeyXFXJBBVNYGAXLF-UHFFFAOYSA-N
XLogP2.59
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid
CID 38955371
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
CID 89195200
8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-4,15-dicarboxylic acid
CID 101479910
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid (CID 126800753) is 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid is N#Cc1ccc(C(=O)O)nc1C=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid?
The InChIKey is XFXJBBVNYGAXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c18-10-12-3-5-14(17(20)21)19-13(12)4-1-11-2-6-15-16(9-11)23-8-7-22-15/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid?
5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 126800753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).