3-bromo-8,8a-dihydrochromen-4-one

C9H7BrO2 — CID 163770391

IUPAC3-bromo-8,8a-dihydrochromen-4-one
SMILESO=C1C(Br)=COC2CC=CC=C12
InChIInChI=1S/C9H7BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-3,5,8H,4H2
InChIKeyMFXNXHIEQNLIMJ-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.08
Rot. Bonds

About 3-bromo-8,8a-dihydrochromen-4-one

3-bromo-8,8a-dihydrochromen-4-one (PubChem CID 163770391) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-bromo-8,8a-dihydrochromen-4-one.

Molecular Properties

Compound Name3-bromo-8,8a-dihydrochromen-4-one
PubChem CID163770391
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name3-bromo-8,8a-dihydrochromen-4-one
SMILESO=C1C(Br)=COC2CC=CC=C12
InChIInChI=1S/C9H7BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-3,5,8H,4H2
InChIKeyMFXNXHIEQNLIMJ-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8,8a-dihydrochromen-4-one?
The IUPAC name of 3-bromo-8,8a-dihydrochromen-4-one (CID 163770391) is 3-bromo-8,8a-dihydrochromen-4-one.
What is the SMILES notation for 3-bromo-8,8a-dihydrochromen-4-one?
The canonical SMILES for 3-bromo-8,8a-dihydrochromen-4-one is O=C1C(Br)=COC2CC=CC=C12.
What is the InChIKey of 3-bromo-8,8a-dihydrochromen-4-one?
The InChIKey is MFXNXHIEQNLIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-3,5,8H,4H2.
What are the key properties of 3-bromo-8,8a-dihydrochromen-4-one?
3-bromo-8,8a-dihydrochromen-4-one has a molecular weight of 227.06 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8,8a-dihydrochromen-4-one is sourced from PubChem (CID 163770391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).