4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile

C19H12N2O2 — CID 147074820

IUPAC4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile
SMILESCc1ccc(C)c2c1C(=O)N(C#Cc1ccc(C#N)cc1)C2=O
InChIInChI=1S/C19H12N2O2/c1-12-3-4-13(2)17-16(12)18(22)21(19(17)23)10-9-14-5-7-15(11-20)8-6-14/h3-8H,1-2H3
InChIKeyBFTLGWQUQSRKCG-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.78
Rot. Bonds

About 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile

4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile (PubChem CID 147074820) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile
PubChem CID147074820
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile
SMILESCc1ccc(C)c2c1C(=O)N(C#Cc1ccc(C#N)cc1)C2=O
InChIInChI=1S/C19H12N2O2/c1-12-3-4-13(2)17-16(12)18(22)21(19(17)23)10-9-14-5-7-15(11-20)8-6-14/h3-8H,1-2H3
InChIKeyBFTLGWQUQSRKCG-UHFFFAOYSA-N
XLogP2.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile (CID 147074820) is 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile is Cc1ccc(C)c2c1C(=O)N(C#Cc1ccc(C#N)cc1)C2=O.
What is the InChIKey of 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile?
The InChIKey is BFTLGWQUQSRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c1-12-3-4-13(2)17-16(12)18(22)21(19(17)23)10-9-14-5-7-15(11-20)8-6-14/h3-8H,1-2H3.
What are the key properties of 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile?
4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile has a molecular weight of 300.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)ethynyl]benzonitrile is sourced from PubChem (CID 147074820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).