6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one

C13H15BrO4 — CID 90056309

IUPAC6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one
SMILESCCC1Oc2ccc(Br)cc2C(=O)C1(CO)CO
InChIInChI=1S/C13H15BrO4/c1-2-11-13(6-15,7-16)12(17)9-5-8(14)3-4-10(9)18-11/h3-5,11,15-16H,2,6-7H2,1H3
InChIKeyFUOHGFGUIFTRDN-UHFFFAOYSA-N
MW315.16 g/mol
LogP1.77
Rot. Bonds3

About 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one

6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one (PubChem CID 90056309) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one
PubChem CID90056309
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one
SMILESCCC1Oc2ccc(Br)cc2C(=O)C1(CO)CO
InChIInChI=1S/C13H15BrO4/c1-2-11-13(6-15,7-16)12(17)9-5-8(14)3-4-10(9)18-11/h3-5,11,15-16H,2,6-7H2,1H3
InChIKeyFUOHGFGUIFTRDN-UHFFFAOYSA-N
XLogP1.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one?
The IUPAC name of 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one (CID 90056309) is 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one is CCC1Oc2ccc(Br)cc2C(=O)C1(CO)CO.
What is the InChIKey of 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one?
The InChIKey is FUOHGFGUIFTRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-11-13(6-15,7-16)12(17)9-5-8(14)3-4-10(9)18-11/h3-5,11,15-16H,2,6-7H2,1H3.
What are the key properties of 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one?
6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one has a molecular weight of 315.16 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one is sourced from PubChem (CID 90056309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).