3-bromochromen-4-one

C9H5BrO2 — CID 521256

IUPAC3-bromochromen-4-one
SMILESO=c1c(Br)coc2ccccc12
InChIInChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
InChIKeyIQIGYNPOESZBDJ-UHFFFAOYSA-N
MW225.04 g/mol
LogP2.56
Rot. Bonds

About 3-bromochromen-4-one

3-bromochromen-4-one (PubChem CID 521256) has the molecular formula C9H5BrO2 and a molecular weight of 225.04 g/mol. Its IUPAC name is 3-bromochromen-4-one.

Molecular Properties

Compound Name3-bromochromen-4-one
PubChem CID521256
Molecular FormulaC9H5BrO2
Molecular Weight225.04 g/mol
Exact Mass223.95
IUPAC Name3-bromochromen-4-one
SMILESO=c1c(Br)coc2ccccc12
InChIInChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
InChIKeyIQIGYNPOESZBDJ-UHFFFAOYSA-N
XLogP2.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromochromen-4-one?
The IUPAC name of 3-bromochromen-4-one (CID 521256) is 3-bromochromen-4-one.
What is the SMILES notation for 3-bromochromen-4-one?
The canonical SMILES for 3-bromochromen-4-one is O=c1c(Br)coc2ccccc12.
What is the InChIKey of 3-bromochromen-4-one?
The InChIKey is IQIGYNPOESZBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H.
What are the key properties of 3-bromochromen-4-one?
3-bromochromen-4-one has a molecular weight of 225.04 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromochromen-4-one is sourced from PubChem (CID 521256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).