cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate

C16H17NO4 — CID 747100

IUPACcyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OC1CCCCC1
InChIInChI=1S/C16H17NO4/c18-14(21-11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(17)20/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyZIYFKONEMKXXEW-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.16
Rot. Bonds3

About cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate

cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 747100) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID747100
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namecyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OC1CCCCC1
InChIInChI=1S/C16H17NO4/c18-14(21-11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(17)20/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyZIYFKONEMKXXEW-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.16
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

N-(2,3-Epoxypropyl)phthalimide
CID 21601
N-Phthaloylglycine
CID 20825
2-Phthalimidobutyrolactone
CID 2783926
N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimidoperoxycaproic acid
CID 9860421
Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Diethyl phthalimidomalonate
CID 79760

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 747100) is cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZIYFKONEMKXXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14(21-11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(17)20/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate?
cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 287.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 747100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).