2-hexan-3-yl-5-methylisoindole-1,3-dione

C15H19NO2 — CID 123821661

IUPAC2-hexan-3-yl-5-methylisoindole-1,3-dione
SMILESCCCC(CC)N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C15H19NO2/c1-4-6-11(5-2)16-14(17)12-8-7-10(3)9-13(12)15(16)18/h7-9,11H,4-6H2,1-3H3
InChIKeyFICMNHCRILUPSW-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.17
Rot. Bonds4

About 2-hexan-3-yl-5-methylisoindole-1,3-dione

2-hexan-3-yl-5-methylisoindole-1,3-dione (PubChem CID 123821661) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-hexan-3-yl-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-hexan-3-yl-5-methylisoindole-1,3-dione
PubChem CID123821661
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-hexan-3-yl-5-methylisoindole-1,3-dione
SMILESCCCC(CC)N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C15H19NO2/c1-4-6-11(5-2)16-14(17)12-8-7-10(3)9-13(12)15(16)18/h7-9,11H,4-6H2,1-3H3
InChIKeyFICMNHCRILUPSW-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminopentan-3-yl)-5-methylisoindole-1,3-dione
CID 62651246
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-[2-(2-hydroxyethyl)pentyl]-5-methylisoindole-1,3-dione
CID 106116970
3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 43345958
11,26-dibromo-7,18-di(hexan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 118879793
2-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-methylisoindole-1,3-dione
CID 79244817
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
CID 113492803
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
2-(1-hydroxybutan-2-yl)-5-[2-(1-hydroxybutan-2-yl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 12006910
CID 144533118
CID 144533118
2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218

Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-5-methylisoindole-1,3-dione?
The IUPAC name of 2-hexan-3-yl-5-methylisoindole-1,3-dione (CID 123821661) is 2-hexan-3-yl-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-hexan-3-yl-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-hexan-3-yl-5-methylisoindole-1,3-dione is CCCC(CC)N1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of 2-hexan-3-yl-5-methylisoindole-1,3-dione?
The InChIKey is FICMNHCRILUPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-6-11(5-2)16-14(17)12-8-7-10(3)9-13(12)15(16)18/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 2-hexan-3-yl-5-methylisoindole-1,3-dione?
2-hexan-3-yl-5-methylisoindole-1,3-dione has a molecular weight of 245.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yl-5-methylisoindole-1,3-dione is sourced from PubChem (CID 123821661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).