2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate

C17H17NO6 — CID 102587184

IUPAC2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
SMILESCC1(OC(=O)C(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C17H17NO6/c1-17(9-5-2-6-10-17)23-15(21)16(22)24-18-13(19)11-7-3-4-8-12(11)14(18)20/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyAYWUGCUSQYABFR-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.01
Rot. Bonds2

About 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate

2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate (PubChem CID 102587184) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate.

Molecular Properties

Compound Name2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
PubChem CID102587184
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
SMILESCC1(OC(=O)C(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C17H17NO6/c1-17(9-5-2-6-10-17)23-15(21)16(22)24-18-13(19)11-7-3-4-8-12(11)14(18)20/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyAYWUGCUSQYABFR-UHFFFAOYSA-N
XLogP2.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
bis(1-methylcyclohexyl) oxalate
CID 154101354
(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 153315420
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
CID 132571998
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 142436754
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
2-(1-methylcyclohexyl)oxycarbonylbenzoic acid
CID 11747408
1-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxamide
CID 21441264
2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656

Frequently Asked Questions

What is the IUPAC name of 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate?
The IUPAC name of 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate (CID 102587184) is 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate.
What is the SMILES notation for 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate?
The canonical SMILES for 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate is CC1(OC(=O)C(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate?
The InChIKey is AYWUGCUSQYABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-17(9-5-2-6-10-17)23-15(21)16(22)24-18-13(19)11-7-3-4-8-12(11)14(18)20/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate?
2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate has a molecular weight of 331.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate is sourced from PubChem (CID 102587184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).