methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate

C12H11BrO5 — CID 166172254

IUPACmethyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate
SMILESCOC(=O)C1OCc2c(OC)cc(Br)cc2C1=O
InChIInChI=1S/C12H11BrO5/c1-16-9-4-6(13)3-7-8(9)5-18-11(10(7)14)12(15)17-2/h3-4,11H,5H2,1-2H3
InChIKeyUQYZZPOADWCPSO-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.71
Rot. Bonds2

About methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate

methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate (PubChem CID 166172254) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate
PubChem CID166172254
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Namemethyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate
SMILESCOC(=O)C1OCc2c(OC)cc(Br)cc2C1=O
InChIInChI=1S/C12H11BrO5/c1-16-9-4-6(13)3-7-8(9)5-18-11(10(7)14)12(15)17-2/h3-4,11H,5H2,1-2H3
InChIKeyUQYZZPOADWCPSO-UHFFFAOYSA-N
XLogP1.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate?
The IUPAC name of methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate (CID 166172254) is methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate?
The canonical SMILES for methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate is COC(=O)C1OCc2c(OC)cc(Br)cc2C1=O.
What is the InChIKey of methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate?
The InChIKey is UQYZZPOADWCPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-16-9-4-6(13)3-7-8(9)5-18-11(10(7)14)12(15)17-2/h3-4,11H,5H2,1-2H3.
What are the key properties of methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate?
methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate has a molecular weight of 315.12 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-8-methoxy-4-oxo-1H-isochromene-3-carboxylate is sourced from PubChem (CID 166172254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).