3-[(Z)-1-bromobut-1-enyl]isochromen-1-one

C13H11BrO2 — CID 23249017

IUPAC3-[(Z)-1-bromobut-1-enyl]isochromen-1-one
SMILESCC/C=C(\Br)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C13H11BrO2/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h3-8H,2H2,1H3/b11-5-
InChIKeyBDQXWVFHZKPQPB-WZUFQYTHSA-N
MW279.13 g/mol
LogP3.94
Rot. Bonds2

About 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one

3-[(Z)-1-bromobut-1-enyl]isochromen-1-one (PubChem CID 23249017) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one.

Molecular Properties

Compound Name3-[(Z)-1-bromobut-1-enyl]isochromen-1-one
PubChem CID23249017
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name3-[(Z)-1-bromobut-1-enyl]isochromen-1-one
SMILESCC/C=C(\Br)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C13H11BrO2/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h3-8H,2H2,1H3/b11-5-
InChIKeyBDQXWVFHZKPQPB-WZUFQYTHSA-N
XLogP3.94
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one?
The IUPAC name of 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one (CID 23249017) is 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one.
What is the SMILES notation for 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one?
The canonical SMILES for 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one is CC/C=C(\Br)c1cc2ccccc2c(=O)o1.
What is the InChIKey of 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one?
The InChIKey is BDQXWVFHZKPQPB-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H11BrO2/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h3-8H,2H2,1H3/b11-5-.
What are the key properties of 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one?
3-[(Z)-1-bromobut-1-enyl]isochromen-1-one has a molecular weight of 279.13 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-bromobut-1-enyl]isochromen-1-one is sourced from PubChem (CID 23249017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).