(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate

C18H12N2O4 — CID 7763475

IUPAC(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESN#Cc1cccc(COC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H12N2O4/c19-9-12-4-3-5-13(8-12)11-24-16(21)10-20-17(22)14-6-1-2-7-15(14)18(20)23/h1-8H,10-11H2
InChIKeyVYLNCSPOSOHVKY-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.90
Rot. Bonds4

About (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate

(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7763475) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7763475
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESN#Cc1cccc(COC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H12N2O4/c19-9-12-4-3-5-13(8-12)11-24-16(21)10-20-17(22)14-6-1-2-7-15(14)18(20)23/h1-8H,10-11H2
InChIKeyVYLNCSPOSOHVKY-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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

(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628683
(3-cyanophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628687
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955418
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7763475) is (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate is N#Cc1cccc(COC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is VYLNCSPOSOHVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c19-9-12-4-3-5-13(8-12)11-24-16(21)10-20-17(22)14-6-1-2-7-15(14)18(20)23/h1-8H,10-11H2.
What are the key properties of (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 320.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7763475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).