8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one

C13H13BrO3 — CID 56642010

IUPAC8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one
SMILESCCc1cc(=O)c2ccc(OC)c(CBr)c2o1
InChIInChI=1S/C13H13BrO3/c1-3-8-6-11(15)9-4-5-12(16-2)10(7-14)13(9)17-8/h4-6H,3,7H2,1-2H3
InChIKeyIUJCHJBELUACJK-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.26
Rot. Bonds3

About 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one

8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one (PubChem CID 56642010) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one.

Molecular Properties

Compound Name8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one
PubChem CID56642010
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one
SMILESCCc1cc(=O)c2ccc(OC)c(CBr)c2o1
InChIInChI=1S/C13H13BrO3/c1-3-8-6-11(15)9-4-5-12(16-2)10(7-14)13(9)17-8/h4-6H,3,7H2,1-2H3
InChIKeyIUJCHJBELUACJK-UHFFFAOYSA-N
XLogP3.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one?
The IUPAC name of 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one (CID 56642010) is 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one.
What is the SMILES notation for 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one?
The canonical SMILES for 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one is CCc1cc(=O)c2ccc(OC)c(CBr)c2o1.
What is the InChIKey of 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one?
The InChIKey is IUJCHJBELUACJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3-8-6-11(15)9-4-5-12(16-2)10(7-14)13(9)17-8/h4-6H,3,7H2,1-2H3.
What are the key properties of 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one?
8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one has a molecular weight of 297.15 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-2-ethyl-7-methoxychromen-4-one is sourced from PubChem (CID 56642010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).