4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile

C16H12N2O — CID 130445412

IUPAC4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESN#CN1Cc2cccc(-c3cccc(C=O)c3)c2C1
InChIInChI=1S/C16H12N2O/c17-11-18-8-14-5-2-6-15(16(14)9-18)13-4-1-3-12(7-13)10-19/h1-7,10H,8-9H2
InChIKeyYTLGPVSBZDXLTI-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.96
Rot. Bonds2

About 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile

4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130445412) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130445412
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESN#CN1Cc2cccc(-c3cccc(C=O)c3)c2C1
InChIInChI=1S/C16H12N2O/c17-11-18-8-14-5-2-6-15(16(14)9-18)13-4-1-3-12(7-13)10-19/h1-7,10H,8-9H2
InChIKeyYTLGPVSBZDXLTI-UHFFFAOYSA-N
XLogP2.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile (CID 130445412) is 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile is N#CN1Cc2cccc(-c3cccc(C=O)c3)c2C1.
What is the InChIKey of 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is YTLGPVSBZDXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c17-11-18-8-14-5-2-6-15(16(14)9-18)13-4-1-3-12(7-13)10-19/h1-7,10H,8-9H2.
What are the key properties of 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile?
4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylphenyl)-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130445412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).