(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile

C18H13N3O3 — CID 40647072

IUPAC(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1
InChIInChI=1S/C18H13N3O3/c19-11-14(15-6-1-2-9-20-15)18(24)12-4-3-5-13(10-12)21-16(22)7-8-17(21)23/h1-6,9-10,14H,7-8H2/t14-/m1/s1
InChIKeyUUKOTYHLKAPIDN-CQSZACIVSA-N
MW319.32 g/mol
LogP2.23
Rot. Bonds4

About (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile

(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 40647072) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID40647072
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1
InChIInChI=1S/C18H13N3O3/c19-11-14(15-6-1-2-9-20-15)18(24)12-4-3-5-13(10-12)21-16(22)7-8-17(21)23/h1-6,9-10,14H,7-8H2/t14-/m1/s1
InChIKeyUUKOTYHLKAPIDN-CQSZACIVSA-N
XLogP2.23
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 40647072) is (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile is N#C[C@@H](C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1.
What is the InChIKey of (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is UUKOTYHLKAPIDN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13N3O3/c19-11-14(15-6-1-2-9-20-15)18(24)12-4-3-5-13(10-12)21-16(22)7-8-17(21)23/h1-6,9-10,14H,7-8H2/t14-/m1/s1.
What are the key properties of (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 319.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 40647072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).