cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C19H14N2O4 — CID 2634271

IUPACcyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC#N)cc3C2=O)c1
InChIInChI=1S/C19H14N2O4/c1-11-3-4-12(2)16(9-11)21-17(22)14-6-5-13(10-15(14)18(21)23)19(24)25-8-7-20/h3-6,9-10H,8H2,1-2H3
InChIKeyZJIMBSHPGJADGZ-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.78
Rot. Bonds3

About cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2634271) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2634271
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Namecyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC#N)cc3C2=O)c1
InChIInChI=1S/C19H14N2O4/c1-11-3-4-12(2)16(9-11)21-17(22)14-6-5-13(10-15(14)18(21)23)19(24)25-8-7-20/h3-6,9-10H,8H2,1-2H3
InChIKeyZJIMBSHPGJADGZ-UHFFFAOYSA-N
XLogP2.78
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2634271) is cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC#N)cc3C2=O)c1.
What is the InChIKey of cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZJIMBSHPGJADGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-11-3-4-12(2)16(9-11)21-17(22)14-6-5-13(10-15(14)18(21)23)19(24)25-8-7-20/h3-6,9-10H,8H2,1-2H3.
What are the key properties of cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2634271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).