4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile

C18H15N3 — CID 130430470

IUPAC4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCc1cc(C#N)cc(C)c1-c1cccc2c1CN(C#N)C2
InChIInChI=1S/C18H15N3/c1-12-6-14(8-19)7-13(2)18(12)16-5-3-4-15-9-21(11-20)10-17(15)16/h3-7H,9-10H2,1-2H3
InChIKeyWQVUSWMAHPQKEV-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.64
Rot. Bonds1

About 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile

4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430470) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430470
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCc1cc(C#N)cc(C)c1-c1cccc2c1CN(C#N)C2
InChIInChI=1S/C18H15N3/c1-12-6-14(8-19)7-13(2)18(12)16-5-3-4-15-9-21(11-20)10-17(15)16/h3-7H,9-10H2,1-2H3
InChIKeyWQVUSWMAHPQKEV-UHFFFAOYSA-N
XLogP3.64
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile (CID 130430470) is 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile is Cc1cc(C#N)cc(C)c1-c1cccc2c1CN(C#N)C2.
What is the InChIKey of 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is WQVUSWMAHPQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-12-6-14(8-19)7-13(2)18(12)16-5-3-4-15-9-21(11-20)10-17(15)16/h3-7H,9-10H2,1-2H3.
What are the key properties of 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).