2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile

C19H15N3O2 — CID 138970341

IUPAC2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccc(C#N)cc1)C2(C#N)C#N
InChIInChI=1S/C19H15N3O2/c1-18(2)7-14(23)16-15(8-18)24-17(19(16,10-21)11-22)13-5-3-12(9-20)4-6-13/h3-6,17H,7-8H2,1-2H3
InChIKeyIEQHHXKWOIYREW-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.31
Rot. Bonds1

About 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile

2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile (PubChem CID 138970341) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
PubChem CID138970341
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccc(C#N)cc1)C2(C#N)C#N
InChIInChI=1S/C19H15N3O2/c1-18(2)7-14(23)16-15(8-18)24-17(19(16,10-21)11-22)13-5-3-12(9-20)4-6-13/h3-6,17H,7-8H2,1-2H3
InChIKeyIEQHHXKWOIYREW-UHFFFAOYSA-N
XLogP3.31
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The IUPAC name of 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile (CID 138970341) is 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile.
What is the SMILES notation for 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The canonical SMILES for 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile is CC1(C)CC(=O)C2=C(C1)OC(c1ccc(C#N)cc1)C2(C#N)C#N.
What is the InChIKey of 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The InChIKey is IEQHHXKWOIYREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-18(2)7-14(23)16-15(8-18)24-17(19(16,10-21)11-22)13-5-3-12(9-20)4-6-13/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile is sourced from PubChem (CID 138970341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).