methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate

C16H16N2O4 — CID 156849952

IUPACmethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCOC(=O)C(C#N)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O4/c1-22-16(21)11(10-17)6-4-5-9-18-14(19)12-7-2-3-8-13(12)15(18)20/h2-3,7-8,11H,4-6,9H2,1H3
InChIKeyWOKLTEGTJLAHSE-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.77
Rot. Bonds6

About methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate

methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 156849952) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID156849952
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCOC(=O)C(C#N)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O4/c1-22-16(21)11(10-17)6-4-5-9-18-14(19)12-7-2-3-8-13(12)15(18)20/h2-3,7-8,11H,4-6,9H2,1H3
InChIKeyWOKLTEGTJLAHSE-UHFFFAOYSA-N
XLogP1.77
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528677
6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528679
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate
CID 138972413
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
CID 10639819
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate (CID 156849952) is methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate is COC(=O)C(C#N)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is WOKLTEGTJLAHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-22-16(21)11(10-17)6-4-5-9-18-14(19)12-7-2-3-8-13(12)15(18)20/h2-3,7-8,11H,4-6,9H2,1H3.
What are the key properties of methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate?
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 300.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 156849952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).