6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid

C17H14N2O3 — CID 78426795

IUPAC6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid
SMILESCC1(C)Cc2cc(-c3ccc(C(=O)O)cn3)cc(C#N)c2O1
InChIInChI=1S/C17H14N2O3/c1-17(2)7-12-5-11(6-13(8-18)15(12)22-17)14-4-3-10(9-19-14)16(20)21/h3-6,9H,7H2,1-2H3,(H,20,21)
InChIKeyCLNDYDPGBZICMG-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.03
Rot. Bonds2

About 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid

6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid (PubChem CID 78426795) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid
PubChem CID78426795
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid
SMILESCC1(C)Cc2cc(-c3ccc(C(=O)O)cn3)cc(C#N)c2O1
InChIInChI=1S/C17H14N2O3/c1-17(2)7-12-5-11(6-13(8-18)15(12)22-17)14-4-3-10(9-19-14)16(20)21/h3-6,9H,7H2,1-2H3,(H,20,21)
InChIKeyCLNDYDPGBZICMG-UHFFFAOYSA-N
XLogP3.03
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid (CID 78426795) is 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid is CC1(C)Cc2cc(-c3ccc(C(=O)O)cn3)cc(C#N)c2O1.
What is the InChIKey of 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid?
The InChIKey is CLNDYDPGBZICMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-17(2)7-12-5-11(6-13(8-18)15(12)22-17)14-4-3-10(9-19-14)16(20)21/h3-6,9H,7H2,1-2H3,(H,20,21).
What are the key properties of 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid?
6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 78426795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).