4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile

C17H13N3O — CID 130430777

IUPAC4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCOc1ccc(-c2cccc3c2CN(C#N)C3)c(C#N)c1
InChIInChI=1S/C17H13N3O/c1-21-14-5-6-15(13(7-14)8-18)16-4-2-3-12-9-20(11-19)10-17(12)16/h2-7H,9-10H2,1H3
InChIKeyASZJORZGOHZYSA-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.03
Rot. Bonds2

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

4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430777) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430777
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESCOc1ccc(-c2cccc3c2CN(C#N)C3)c(C#N)c1
InChIInChI=1S/C17H13N3O/c1-21-14-5-6-15(13(7-14)8-18)16-4-2-3-12-9-20(11-19)10-17(12)16/h2-7H,9-10H2,1H3
InChIKeyASZJORZGOHZYSA-UHFFFAOYSA-N
XLogP3.03
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile (CID 130430777) is 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile is COc1ccc(-c2cccc3c2CN(C#N)C3)c(C#N)c1.
What is the InChIKey of 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is ASZJORZGOHZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-21-14-5-6-15(13(7-14)8-18)16-4-2-3-12-9-20(11-19)10-17(12)16/h2-7H,9-10H2,1H3.
What are the key properties of 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile?
4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-methoxyphenyl)-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).