2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione

C18H14BrNO3 — CID 58034749

IUPAC2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(O)C1
InChIInChI=1S/C18H14BrNO3/c19-12-7-5-11(6-8-12)18(9-13(21)10-18)20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,21H,9-10H2
InChIKeyPMGFUIRBEYYHRA-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.10
Rot. Bonds2

About 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58034749) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione
PubChem CID58034749
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(O)C1
InChIInChI=1S/C18H14BrNO3/c19-12-7-5-11(6-8-12)18(9-13(21)10-18)20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,21H,9-10H2
InChIKeyPMGFUIRBEYYHRA-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione (CID 58034749) is 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(O)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione?
The InChIKey is PMGFUIRBEYYHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c19-12-7-5-11(6-8-12)18(9-13(21)10-18)20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,21H,9-10H2.
What are the key properties of 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 372.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).