methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C16H17NO4 — CID 772473

IUPACmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C16H17NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyUZZWGPCQRPBITP-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.40
Rot. Bonds2

About methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 772473) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID772473
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C16H17NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyUZZWGPCQRPBITP-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.40
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

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
2-((1R)-1-carboxy-2-naphthalen-1-ylethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 16752640
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-Tert-butyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 2852386
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309778

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 772473) is methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UZZWGPCQRPBITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 772473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).