2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid

C18H16N2O3 — CID 78426797

IUPAC2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(C#N)c3c(c2)CC(C)(C)O3)n1
InChIInChI=1S/C18H16N2O3/c1-10-4-12(17(21)22)7-15(20-10)11-5-13-8-18(2,3)23-16(13)14(6-11)9-19/h4-7H,8H2,1-3H3,(H,21,22)
InChIKeyNMDSMVXBOKPUCJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.34
Rot. Bonds2

About 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid

2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid (PubChem CID 78426797) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid
PubChem CID78426797
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(C#N)c3c(c2)CC(C)(C)O3)n1
InChIInChI=1S/C18H16N2O3/c1-10-4-12(17(21)22)7-15(20-10)11-5-13-8-18(2,3)23-16(13)14(6-11)9-19/h4-7H,8H2,1-3H3,(H,21,22)
InChIKeyNMDSMVXBOKPUCJ-UHFFFAOYSA-N
XLogP3.34
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid (CID 78426797) is 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(-c2cc(C#N)c3c(c2)CC(C)(C)O3)n1.
What is the InChIKey of 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid?
The InChIKey is NMDSMVXBOKPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-10-4-12(17(21)22)7-15(20-10)11-5-13-8-18(2,3)23-16(13)14(6-11)9-19/h4-7H,8H2,1-3H3,(H,21,22).
What are the key properties of 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid?
2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyano-2,2-dimethyl-3H-1-benzofuran-5-yl)-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 78426797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).