2-(4-methylheptan-4-yl)isoindole-1,3-dione

C16H21NO2 — CID 163719982

IUPAC2-(4-methylheptan-4-yl)isoindole-1,3-dione
SMILESCCCC(C)(CCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21NO2/c1-4-10-16(3,11-5-2)17-14(18)12-8-6-7-9-13(12)15(17)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyKQRVJBQGAIUXSD-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.64
Rot. Bonds5

About 2-(4-methylheptan-4-yl)isoindole-1,3-dione

2-(4-methylheptan-4-yl)isoindole-1,3-dione (PubChem CID 163719982) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4-methylheptan-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylheptan-4-yl)isoindole-1,3-dione
PubChem CID163719982
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(4-methylheptan-4-yl)isoindole-1,3-dione
SMILESCCCC(C)(CCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21NO2/c1-4-10-16(3,11-5-2)17-14(18)12-8-6-7-9-13(12)15(17)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyKQRVJBQGAIUXSD-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylheptan-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-methylheptan-4-yl)isoindole-1,3-dione (CID 163719982) is 2-(4-methylheptan-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylheptan-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylheptan-4-yl)isoindole-1,3-dione is CCCC(C)(CCC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-methylheptan-4-yl)isoindole-1,3-dione?
The InChIKey is KQRVJBQGAIUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-10-16(3,11-5-2)17-14(18)12-8-6-7-9-13(12)15(17)19/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(4-methylheptan-4-yl)isoindole-1,3-dione?
2-(4-methylheptan-4-yl)isoindole-1,3-dione has a molecular weight of 259.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylheptan-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 163719982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).