6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one

C13H13BrO2 — CID 44589096

IUPAC6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CC1CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C13H13BrO2/c1-8(2)5-10-7-12(15)11-6-9(14)3-4-13(11)16-10/h3-6,10H,7H2,1-2H3
InChIKeyDLNBLURGSJKPRL-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.75
Rot. Bonds1

About 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one

6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one (PubChem CID 44589096) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one
PubChem CID44589096
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CC1CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C13H13BrO2/c1-8(2)5-10-7-12(15)11-6-9(14)3-4-13(11)16-10/h3-6,10H,7H2,1-2H3
InChIKeyDLNBLURGSJKPRL-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-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 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one (CID 44589096) is 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one is CC(C)=CC1CC(=O)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is DLNBLURGSJKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-8(2)5-10-7-12(15)11-6-9(14)3-4-13(11)16-10/h3-6,10H,7H2,1-2H3.
What are the key properties of 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one?
6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 281.15 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methylprop-1-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 44589096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).