1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile

C19H15N3O2 — CID 102031514

IUPAC1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2c(c1N1CCCC1)C(=O)NC2=O
InChIInChI=1S/C19H15N3O2/c20-11-13-10-14(12-6-2-1-3-7-12)15-16(19(24)21-18(15)23)17(13)22-8-4-5-9-22/h1-3,6-7,10H,4-5,8-9H2,(H,21,23,24)
InChIKeyINRJAPWWEHBBHE-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.71
Rot. Bonds2

About 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile

1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile (PubChem CID 102031514) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile.

Molecular Properties

Compound Name1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile
PubChem CID102031514
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2c(c1N1CCCC1)C(=O)NC2=O
InChIInChI=1S/C19H15N3O2/c20-11-13-10-14(12-6-2-1-3-7-12)15-16(19(24)21-18(15)23)17(13)22-8-4-5-9-22/h1-3,6-7,10H,4-5,8-9H2,(H,21,23,24)
InChIKeyINRJAPWWEHBBHE-UHFFFAOYSA-N
XLogP2.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile?
The IUPAC name of 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile (CID 102031514) is 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile.
What is the SMILES notation for 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile?
The canonical SMILES for 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile is N#Cc1cc(-c2ccccc2)c2c(c1N1CCCC1)C(=O)NC2=O.
What is the InChIKey of 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile?
The InChIKey is INRJAPWWEHBBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c20-11-13-10-14(12-6-2-1-3-7-12)15-16(19(24)21-18(15)23)17(13)22-8-4-5-9-22/h1-3,6-7,10H,4-5,8-9H2,(H,21,23,24).
What are the key properties of 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile?
1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile is sourced from PubChem (CID 102031514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).