cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C19H15NO4 — CID 123444517

IUPACcyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESO=C(OC1CC1)c1ccccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO4/c21-17-15-7-3-4-8-16(15)18(22)20(17)11-12-5-1-2-6-14(12)19(23)24-13-9-10-13/h1-8,13H,9-11H2
InChIKeyPNVNFGSKRYZLOT-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.80
Rot. Bonds4

About cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 123444517) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namecyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID123444517
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namecyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESO=C(OC1CC1)c1ccccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO4/c21-17-15-7-3-4-8-16(15)18(22)20(17)11-12-5-1-2-6-14(12)19(23)24-13-9-10-13/h1-8,13H,9-11H2
InChIKeyPNVNFGSKRYZLOT-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
(4-oxocyclohexyl) 2-ethylbenzoate
CID 174637503
(1,3-dioxoisoindol-2-yl)methyl 2-(phenoxymethyl)benzoate
CID 16520775
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 82969909
cyclopropyl indolizine-8-carboxylate
CID 123950659
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904818
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 174738917

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 123444517) is cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is O=C(OC1CC1)c1ccccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is PNVNFGSKRYZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c21-17-15-7-3-4-8-16(15)18(22)20(17)11-12-5-1-2-6-14(12)19(23)24-13-9-10-13/h1-8,13H,9-11H2.
What are the key properties of cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 321.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 123444517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).