2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate

C18H12N2O4 — CID 2626148

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H12N2O4/c19-11-12-4-3-5-13(10-12)18(23)24-9-8-20-16(21)14-6-1-2-7-15(14)17(20)22/h1-7,10H,8-9H2
InChIKeyDGBBURWRDAYXFC-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.01
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate (PubChem CID 2626148) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
PubChem CID2626148
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H12N2O4/c19-11-12-4-3-5-13(10-12)18(23)24-9-8-20-16(21)14-6-1-2-7-15(14)17(20)22/h1-7,10H,8-9H2
InChIKeyDGBBURWRDAYXFC-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
propyl 3-cyanobenzoate
CID 43389575
3-cyanopropyl 3-cyanobenzoate
CID 46573563
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate (CID 2626148) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate is N#Cc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate?
The InChIKey is DGBBURWRDAYXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c19-11-12-4-3-5-13(10-12)18(23)24-9-8-20-16(21)14-6-1-2-7-15(14)17(20)22/h1-7,10H,8-9H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate has a molecular weight of 320.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate is sourced from PubChem (CID 2626148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).