2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate

C13H11BrO4 — CID 174464243

IUPAC2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate
SMILESCc1cc(Br)c2oc(CCOC=O)cc(=O)c2c1
InChIInChI=1S/C13H11BrO4/c1-8-4-10-12(16)6-9(2-3-17-7-15)18-13(10)11(14)5-8/h4-7H,2-3H2,1H3
InChIKeyICOJKHRTFGDVFC-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.58
Rot. Bonds4

About 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate

2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate (PubChem CID 174464243) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate
PubChem CID174464243
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate
SMILESCc1cc(Br)c2oc(CCOC=O)cc(=O)c2c1
InChIInChI=1S/C13H11BrO4/c1-8-4-10-12(16)6-9(2-3-17-7-15)18-13(10)11(14)5-8/h4-7H,2-3H2,1H3
InChIKeyICOJKHRTFGDVFC-UHFFFAOYSA-N
XLogP2.58
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate?
The IUPAC name of 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate (CID 174464243) is 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate.
What is the SMILES notation for 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate?
The canonical SMILES for 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate is Cc1cc(Br)c2oc(CCOC=O)cc(=O)c2c1.
What is the InChIKey of 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate?
The InChIKey is ICOJKHRTFGDVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-8-4-10-12(16)6-9(2-3-17-7-15)18-13(10)11(14)5-8/h4-7H,2-3H2,1H3.
What are the key properties of 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate?
2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate has a molecular weight of 311.13 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate is sourced from PubChem (CID 174464243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).