4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile

C17H10FN3O — CID 130445601

IUPAC4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(F)c3c2CN(C#N)C3)c(C=O)c1
InChIInChI=1S/C17H10FN3O/c18-17-4-3-14(15-7-21(10-20)8-16(15)17)13-2-1-11(6-19)5-12(13)9-22/h1-5,9H,7-8H2
InChIKeyTWWSMLOEIHYDPF-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.97
Rot. Bonds2

About 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile

4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130445601) has the molecular formula C17H10FN3O and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130445601
Molecular FormulaC17H10FN3O
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(F)c3c2CN(C#N)C3)c(C=O)c1
InChIInChI=1S/C17H10FN3O/c18-17-4-3-14(15-7-21(10-20)8-16(15)17)13-2-1-11(6-19)5-12(13)9-22/h1-5,9H,7-8H2
InChIKeyTWWSMLOEIHYDPF-UHFFFAOYSA-N
XLogP2.97
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile (CID 130445601) is 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile is N#Cc1ccc(-c2ccc(F)c3c2CN(C#N)C3)c(C=O)c1.
What is the InChIKey of 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is TWWSMLOEIHYDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O/c18-17-4-3-14(15-7-21(10-20)8-16(15)17)13-2-1-11(6-19)5-12(13)9-22/h1-5,9H,7-8H2.
What are the key properties of 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile?
4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 291.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-formylphenyl)-7-fluoro-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130445601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).