(1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate

C15H13NO4 — CID 154718401

IUPAC(1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1=CCCCC1
InChIInChI=1S/C15H13NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2
InChIKeyIHEJHXWIMRFHJC-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.24
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate

(1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate (PubChem CID 154718401) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate
PubChem CID154718401
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1=CCCCC1
InChIInChI=1S/C15H13NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2
InChIKeyIHEJHXWIMRFHJC-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.24
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) cyclohexene-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate (CID 154718401) is (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)C1=CCCCC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate?
The InChIKey is IHEJHXWIMRFHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate?
(1,3-dioxoisoindol-2-yl) cyclohexene-1-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 2.24, 2 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) cyclohexene-1-carboxylate is sourced from PubChem (CID 154718401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).