6-bromo-3-butanoylchromen-2-one

C13H11BrO3 — CID 2799663

IUPAC6-bromo-3-butanoylchromen-2-one
SMILESCCCC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3
InChIKeyRDBKKAPCFCJFND-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.54
Rot. Bonds3

About 6-bromo-3-butanoylchromen-2-one

6-bromo-3-butanoylchromen-2-one (PubChem CID 2799663) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 6-bromo-3-butanoylchromen-2-one.

Molecular Properties

Compound Name6-bromo-3-butanoylchromen-2-one
PubChem CID2799663
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name6-bromo-3-butanoylchromen-2-one
SMILESCCCC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3
InChIKeyRDBKKAPCFCJFND-UHFFFAOYSA-N
XLogP3.54
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-butanoylchromen-2-one?
The IUPAC name of 6-bromo-3-butanoylchromen-2-one (CID 2799663) is 6-bromo-3-butanoylchromen-2-one.
What is the SMILES notation for 6-bromo-3-butanoylchromen-2-one?
The canonical SMILES for 6-bromo-3-butanoylchromen-2-one is CCCC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-butanoylchromen-2-one?
The InChIKey is RDBKKAPCFCJFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3.
What are the key properties of 6-bromo-3-butanoylchromen-2-one?
6-bromo-3-butanoylchromen-2-one has a molecular weight of 295.13 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-butanoylchromen-2-one is sourced from PubChem (CID 2799663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).