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

C21H18BrNO3 — CID 58034301

IUPAC2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C21H18BrNO3/c22-15-9-7-13(8-10-15)20(11-21(26,12-20)14-5-6-14)23-18(24)16-3-1-2-4-17(16)19(23)25/h1-4,7-10,14,26H,5-6,11-12H2
InChIKeyQRIUHVCKMSXNNV-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.88
Rot. Bonds3

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

2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58034301) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione
PubChem CID58034301
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C21H18BrNO3/c22-15-9-7-13(8-10-15)20(11-21(26,12-20)14-5-6-14)23-18(24)16-3-1-2-4-17(16)19(23)25/h1-4,7-10,14,26H,5-6,11-12H2
InChIKeyQRIUHVCKMSXNNV-UHFFFAOYSA-N
XLogP3.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.88
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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione (CID 58034301) is 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The InChIKey is QRIUHVCKMSXNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c22-15-9-7-13(8-10-15)20(11-21(26,12-20)14-5-6-14)23-18(24)16-3-1-2-4-17(16)19(23)25/h1-4,7-10,14,26H,5-6,11-12H2.
What are the key properties of 2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 412.28 g/mol, XLogP of 3.88, 3 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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).