2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione

C14H18NO3P — CID 10084995

IUPAC2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
SMILESCP(C)(=O)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H18NO3P/c1-19(2,18)10-6-5-9-15-13(16)11-7-3-4-8-12(11)14(15)17/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyNHXGHNUAQAIJMM-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.69
Rot. Bonds5

About 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione

2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione (PubChem CID 10084995) has the molecular formula C14H18NO3P and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
PubChem CID10084995
Molecular FormulaC14H18NO3P
Molecular Weight279.28 g/mol
Exact Mass279.10
IUPAC Name2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
SMILESCP(C)(=O)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H18NO3P/c1-19(2,18)10-6-5-9-15-13(16)11-7-3-4-8-12(11)14(15)17/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyNHXGHNUAQAIJMM-UHFFFAOYSA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
CID 91175779
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
CID 57427465
CID 57427465
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
CID 88976080
CID 88976080
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528

Frequently Asked Questions

What is the IUPAC name of 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione (CID 10084995) is 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione is CP(C)(=O)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione?
The InChIKey is NHXGHNUAQAIJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO3P/c1-19(2,18)10-6-5-9-15-13(16)11-7-3-4-8-12(11)14(15)17/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione?
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione has a molecular weight of 279.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 10084995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).