3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

C13H11BrO3 — CID 16752538

IUPAC3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESCc1cccc2c3c(c(=O)oc12)CC(Br)CO3
InChIInChI=1S/C13H11BrO3/c1-7-3-2-4-9-11(7)17-13(15)10-5-8(14)6-16-12(9)10/h2-4,8H,5-6H2,1H3
InChIKeySYSNOBKUJRGZRY-UHFFFAOYSA-N
MW295.13 g/mol
LogP2.80
Rot. Bonds

About 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (PubChem CID 16752538) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
PubChem CID16752538
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESCc1cccc2c3c(c(=O)oc12)CC(Br)CO3
InChIInChI=1S/C13H11BrO3/c1-7-3-2-4-9-11(7)17-13(15)10-5-8(14)6-16-12(9)10/h2-4,8H,5-6H2,1H3
InChIKeySYSNOBKUJRGZRY-UHFFFAOYSA-N
XLogP2.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (CID 16752538) is 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is Cc1cccc2c3c(c(=O)oc12)CC(Br)CO3.
What is the InChIKey of 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The InChIKey is SYSNOBKUJRGZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c1-7-3-2-4-9-11(7)17-13(15)10-5-8(14)6-16-12(9)10/h2-4,8H,5-6H2,1H3.
What are the key properties of 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one has a molecular weight of 295.13 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 16752538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).