2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione

C18H12BrNO3 — CID 18790724

IUPAC2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(CN3C(=O)c4ccccc4C3=O)cc2CC1Br
InChIInChI=1S/C18H12BrNO3/c19-15-8-11-7-10(5-6-12(11)16(15)21)9-20-17(22)13-3-1-2-4-14(13)18(20)23/h1-7,15H,8-9H2
InChIKeyGMHCAUSUSFFPLC-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.99
Rot. Bonds2

About 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione

2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione (PubChem CID 18790724) has the molecular formula C18H12BrNO3 and a molecular weight of 370.20 g/mol. Its IUPAC name is 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione
PubChem CID18790724
Molecular FormulaC18H12BrNO3
Molecular Weight370.20 g/mol
Exact Mass369.00
IUPAC Name2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(CN3C(=O)c4ccccc4C3=O)cc2CC1Br
InChIInChI=1S/C18H12BrNO3/c19-15-8-11-7-10(5-6-12(11)16(15)21)9-20-17(22)13-3-1-2-4-14(13)18(20)23/h1-7,15H,8-9H2
InChIKeyGMHCAUSUSFFPLC-UHFFFAOYSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione (CID 18790724) is 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione is O=C1c2ccc(CN3C(=O)c4ccccc4C3=O)cc2CC1Br.
What is the InChIKey of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is GMHCAUSUSFFPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO3/c19-15-8-11-7-10(5-6-12(11)16(15)21)9-20-17(22)13-3-1-2-4-14(13)18(20)23/h1-7,15H,8-9H2.
What are the key properties of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione?
2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 370.20 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 18790724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).