[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate

C18H13NO4 — CID 19205362

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1CC1
InChIInChI=1S/C18H13NO4/c20-16-14-6-1-2-7-15(14)17(21)19(16)12-4-3-5-13(10-12)23-18(22)11-8-9-11/h1-7,10-11H,8-9H2
InChIKeyZPLXHZWTZMZYLO-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.80
Rot. Bonds3

About [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate

[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate (PubChem CID 19205362) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
PubChem CID19205362
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1CC1
InChIInChI=1S/C18H13NO4/c20-16-14-6-1-2-7-15(14)17(21)19(16)12-4-3-5-13(10-12)23-18(22)11-8-9-11/h1-7,10-11H,8-9H2
InChIKeyZPLXHZWTZMZYLO-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
(3-aminophenyl) cyclopropanecarboxylate
CID 175156666
[3-(2,3-dihydrotetrazol-1-yl)phenyl] cyclopropanecarboxylate
CID 143035064
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate
CID 19205343
[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 703427
3-amino-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119773958
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589
(3-sulfamoylphenyl) cyclopropanecarboxylate
CID 175230114

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate (CID 19205362) is [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate is O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1CC1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate?
The InChIKey is ZPLXHZWTZMZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-16-14-6-1-2-7-15(14)17(21)19(16)12-4-3-5-13(10-12)23-18(22)11-8-9-11/h1-7,10-11H,8-9H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate?
[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 19205362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).