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

C19H13N3O4 — CID 59477755

IUPAC2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESN#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H13N3O4/c20-9-14-10-22(18-8-13(19(23)24)3-4-21-18)11-15(14)12-1-2-16-17(7-12)26-6-5-25-16/h1-4,7-8,10-11H,5-6H2,(H,23,24)
InChIKeyNVIIIPVAUSQJCC-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.88
Rot. Bonds3

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

2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid (PubChem CID 59477755) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid
PubChem CID59477755
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESN#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H13N3O4/c20-9-14-10-22(18-8-13(19(23)24)3-4-21-18)11-15(14)12-1-2-16-17(7-12)26-6-5-25-16/h1-4,7-8,10-11H,5-6H2,(H,23,24)
InChIKeyNVIIIPVAUSQJCC-UHFFFAOYSA-N
XLogP2.88
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid (CID 59477755) is 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid is N#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is NVIIIPVAUSQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c20-9-14-10-22(18-8-13(19(23)24)3-4-21-18)11-15(14)12-1-2-16-17(7-12)26-6-5-25-16/h1-4,7-8,10-11H,5-6H2,(H,23,24).
What are the key properties of 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59477755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).