2-(1-bromoundecyl)isoindole-1,3-dione

C19H26BrNO2 — CID 146464278

IUPAC2-(1-bromoundecyl)isoindole-1,3-dione
SMILESCCCCCCCCCCC(Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H26BrNO2/c1-2-3-4-5-6-7-8-9-14-17(20)21-18(22)15-12-10-11-13-16(15)19(21)23/h10-13,17H,2-9,14H2,1H3
InChIKeySXYQLJQQBVOZKL-UHFFFAOYSA-N
MW380.33 g/mol
LogP5.53
Rot. Bonds10

About 2-(1-bromoundecyl)isoindole-1,3-dione

2-(1-bromoundecyl)isoindole-1,3-dione (PubChem CID 146464278) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-(1-bromoundecyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-bromoundecyl)isoindole-1,3-dione
PubChem CID146464278
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC Name2-(1-bromoundecyl)isoindole-1,3-dione
SMILESCCCCCCCCCCC(Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H26BrNO2/c1-2-3-4-5-6-7-8-9-14-17(20)21-18(22)15-12-10-11-13-16(15)19(21)23/h10-13,17H,2-9,14H2,1H3
InChIKeySXYQLJQQBVOZKL-UHFFFAOYSA-N
XLogP5.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-oct-1-yn-3-ylisoindole-1,3-dione
CID 11368854
2-(5-bromononan-4-yl)isoindole-1,3-dione
CID 86194316
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
CID 12968542
2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
CID 101149693
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid
CID 90770105
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoundecyl)isoindole-1,3-dione?
The IUPAC name of 2-(1-bromoundecyl)isoindole-1,3-dione (CID 146464278) is 2-(1-bromoundecyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-bromoundecyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-bromoundecyl)isoindole-1,3-dione is CCCCCCCCCCC(Br)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-bromoundecyl)isoindole-1,3-dione?
The InChIKey is SXYQLJQQBVOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2/c1-2-3-4-5-6-7-8-9-14-17(20)21-18(22)15-12-10-11-13-16(15)19(21)23/h10-13,17H,2-9,14H2,1H3.
What are the key properties of 2-(1-bromoundecyl)isoindole-1,3-dione?
2-(1-bromoundecyl)isoindole-1,3-dione has a molecular weight of 380.33 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoundecyl)isoindole-1,3-dione is sourced from PubChem (CID 146464278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).