6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile

C20H18N2O4 — CID 19115033

IUPAC6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1cc2oc(C(=O)c3c(C)c(C#N)c(=O)n(C)c3O)c(C)c2cc1C
InChIInChI=1S/C20H18N2O4/c1-9-6-13-12(4)18(26-15(13)7-10(9)2)17(23)16-11(3)14(8-21)19(24)22(5)20(16)25/h6-7,25H,1-5H3
InChIKeyPTGRRZNQOPMDDY-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.17
Rot. Bonds2

About 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile

6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19115033) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19115033
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1cc2oc(C(=O)c3c(C)c(C#N)c(=O)n(C)c3O)c(C)c2cc1C
InChIInChI=1S/C20H18N2O4/c1-9-6-13-12(4)18(26-15(13)7-10(9)2)17(23)16-11(3)14(8-21)19(24)22(5)20(16)25/h6-7,25H,1-5H3
InChIKeyPTGRRZNQOPMDDY-UHFFFAOYSA-N
XLogP3.17
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile (CID 19115033) is 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile is Cc1cc2oc(C(=O)c3c(C)c(C#N)c(=O)n(C)c3O)c(C)c2cc1C.
What is the InChIKey of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is PTGRRZNQOPMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-9-6-13-12(4)18(26-15(13)7-10(9)2)17(23)16-11(3)14(8-21)19(24)22(5)20(16)25/h6-7,25H,1-5H3.
What are the key properties of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19115033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).