5-(4-bromobut-1-ynyl)isoindole-1,3-dione

C12H8BrNO2 — CID 170466846

IUPAC5-(4-bromobut-1-ynyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#CCCBr)ccc21
InChIInChI=1S/C12H8BrNO2/c13-6-2-1-3-8-4-5-9-10(7-8)12(16)14-11(9)15/h4-5,7H,2,6H2,(H,14,15,16)
InChIKeyAHHWAACHHRWDPK-UHFFFAOYSA-N
MW278.11 g/mol
LogP1.71
Rot. Bonds1

About 5-(4-bromobut-1-ynyl)isoindole-1,3-dione

5-(4-bromobut-1-ynyl)isoindole-1,3-dione (PubChem CID 170466846) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)isoindole-1,3-dione
PubChem CID170466846
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name5-(4-bromobut-1-ynyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#CCCBr)ccc21
InChIInChI=1S/C12H8BrNO2/c13-6-2-1-3-8-4-5-9-10(7-8)12(16)14-11(9)15/h4-5,7H,2,6H2,(H,14,15,16)
InChIKeyAHHWAACHHRWDPK-UHFFFAOYSA-N
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobut-1-ynyl)-1H-indole-2,3-dione
CID 170466844
5-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione
CID 53325301
5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione
CID 118258854
6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
phenol;5-(2-phenylethynyl)isoindole-1,3-dione
CID 69299833
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
CID 170465835
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
5-(4-bromobutyl)isoindole-1,3-dione
CID 56974165
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-bromobut-1-ynyl)isoindole-1,3-dione (CID 170466846) is 5-(4-bromobut-1-ynyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-bromobut-1-ynyl)isoindole-1,3-dione is O=C1NC(=O)c2cc(C#CCCBr)ccc21.
What is the InChIKey of 5-(4-bromobut-1-ynyl)isoindole-1,3-dione?
The InChIKey is AHHWAACHHRWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c13-6-2-1-3-8-4-5-9-10(7-8)12(16)14-11(9)15/h4-5,7H,2,6H2,(H,14,15,16).
What are the key properties of 5-(4-bromobut-1-ynyl)isoindole-1,3-dione?
5-(4-bromobut-1-ynyl)isoindole-1,3-dione has a molecular weight of 278.11 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)isoindole-1,3-dione is sourced from PubChem (CID 170466846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).