(1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate

C16H17NO4 — CID 895881

IUPAC(1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C16H17NO4/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-21-16(20)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyRHWJFHXDMLBMNC-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.36
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate

(1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate (PubChem CID 895881) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate
PubChem CID895881
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C16H17NO4/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-21-16(20)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyRHWJFHXDMLBMNC-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate (CID 895881) is (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)C1CCCCC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate?
The InChIKey is RHWJFHXDMLBMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-21-16(20)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate?
(1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl cyclohexanecarboxylate is sourced from PubChem (CID 895881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).