5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid

C11H11BrO4 — CID 135311623

IUPAC5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc(Br)c2c1OCCC2C(=O)O
InChIInChI=1S/C11H11BrO4/c1-15-8-3-2-7(12)9-6(11(13)14)4-5-16-10(8)9/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyKBONATZJQDZFOW-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.41
Rot. Bonds2

About 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid

5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 135311623) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID135311623
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc(Br)c2c1OCCC2C(=O)O
InChIInChI=1S/C11H11BrO4/c1-15-8-3-2-7(12)9-6(11(13)14)4-5-16-10(8)9/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyKBONATZJQDZFOW-UHFFFAOYSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 135311623) is 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccc(Br)c2c1OCCC2C(=O)O.
What is the InChIKey of 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is KBONATZJQDZFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-15-8-3-2-7(12)9-6(11(13)14)4-5-16-10(8)9/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid?
5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 287.11 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 135311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).