(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C18H12N2O4 — CID 2409384

IUPAC(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESN#Cc1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N2O4/c19-11-12-5-1-4-8-15(12)24-16(21)9-10-20-17(22)13-6-2-3-7-14(13)18(20)23/h1-8H,9-10H2
InChIKeyFSGJCSRGRDBTKX-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.15
Rot. Bonds4

About (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2409384) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2409384
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESN#Cc1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N2O4/c19-11-12-5-1-4-8-15(12)24-16(21)9-10-20-17(22)13-6-2-3-7-14(13)18(20)23/h1-8H,9-10H2
InChIKeyFSGJCSRGRDBTKX-UHFFFAOYSA-N
XLogP2.15
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874812
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 20998453
[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 110493689

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 2409384) is (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is N#Cc1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FSGJCSRGRDBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c19-11-12-5-1-4-8-15(12)24-16(21)9-10-20-17(22)13-6-2-3-7-14(13)18(20)23/h1-8H,9-10H2.
What are the key properties of (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 320.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2409384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).