7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one

C11H11BrO3 — CID 165178364

IUPAC7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
SMILESCC1(CO)COc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H11BrO3/c1-11(5-13)6-15-9-4-7(12)2-3-8(9)10(11)14/h2-4,13H,5-6H2,1H3
InChIKeyLKZJWOLUGIODAO-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.02
Rot. Bonds1

About 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one

7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one (PubChem CID 165178364) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one.

Molecular Properties

Compound Name7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
PubChem CID165178364
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
SMILESCC1(CO)COc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H11BrO3/c1-11(5-13)6-15-9-4-7(12)2-3-8(9)10(11)14/h2-4,13H,5-6H2,1H3
InChIKeyLKZJWOLUGIODAO-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one?
The IUPAC name of 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one (CID 165178364) is 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one.
What is the SMILES notation for 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one?
The canonical SMILES for 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one is CC1(CO)COc2cc(Br)ccc2C1=O.
What is the InChIKey of 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one?
The InChIKey is LKZJWOLUGIODAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-11(5-13)6-15-9-4-7(12)2-3-8(9)10(11)14/h2-4,13H,5-6H2,1H3.
What are the key properties of 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one?
7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one has a molecular weight of 271.11 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one is sourced from PubChem (CID 165178364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).