1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione

C23H17BrN2O3 — CID 175979559

IUPAC1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C=C1c2cccc(C#Cc3ccc(CBr)cc3)c2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C23H17BrN2O3/c24-13-17-9-7-16(8-10-17)11-12-18-3-1-4-19-20(18)14-25(21(19)15-27)26-22(28)5-2-6-23(26)29/h1,3-4,7-10H,2,5-6,13-14H2
InChIKeyAMIIUSXPEPPSRY-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.42
Rot. Bonds2

About 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione

1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175979559) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175979559
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C=C1c2cccc(C#Cc3ccc(CBr)cc3)c2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C23H17BrN2O3/c24-13-17-9-7-16(8-10-17)11-12-18-3-1-4-19-20(18)14-25(21(19)15-27)26-22(28)5-2-6-23(26)29/h1,3-4,7-10H,2,5-6,13-14H2
InChIKeyAMIIUSXPEPPSRY-UHFFFAOYSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175979559) is 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C=C1c2cccc(C#Cc3ccc(CBr)cc3)c2CN1N1C(=O)CCCC1=O.
What is the InChIKey of 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AMIIUSXPEPPSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-13-17-9-7-16(8-10-17)11-12-18-3-1-4-19-20(18)14-25(21(19)15-27)26-22(28)5-2-6-23(26)29/h1,3-4,7-10H,2,5-6,13-14H2.
What are the key properties of 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?
1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 449.30 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175979559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).