8-bromo-6-chloro-3-methylchromen-2-one

C10H6BrClO2 — CID 44592051

IUPAC8-bromo-6-chloro-3-methylchromen-2-one
SMILESCc1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C10H6BrClO2/c1-5-2-6-3-7(12)4-8(11)9(6)14-10(5)13/h2-4H,1H3
InChIKeySITHDQSYVFDQJJ-UHFFFAOYSA-N
MW273.51 g/mol
LogP3.52
Rot. Bonds

About 8-bromo-6-chloro-3-methylchromen-2-one

8-bromo-6-chloro-3-methylchromen-2-one (PubChem CID 44592051) has the molecular formula C10H6BrClO2 and a molecular weight of 273.51 g/mol. Its IUPAC name is 8-bromo-6-chloro-3-methylchromen-2-one.

Molecular Properties

Compound Name8-bromo-6-chloro-3-methylchromen-2-one
PubChem CID44592051
Molecular FormulaC10H6BrClO2
Molecular Weight273.51 g/mol
Exact Mass271.92
IUPAC Name8-bromo-6-chloro-3-methylchromen-2-one
SMILESCc1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C10H6BrClO2/c1-5-2-6-3-7(12)4-8(11)9(6)14-10(5)13/h2-4H,1H3
InChIKeySITHDQSYVFDQJJ-UHFFFAOYSA-N
XLogP3.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-3-methylchromen-2-one?
The IUPAC name of 8-bromo-6-chloro-3-methylchromen-2-one (CID 44592051) is 8-bromo-6-chloro-3-methylchromen-2-one.
What is the SMILES notation for 8-bromo-6-chloro-3-methylchromen-2-one?
The canonical SMILES for 8-bromo-6-chloro-3-methylchromen-2-one is Cc1cc2cc(Cl)cc(Br)c2oc1=O.
What is the InChIKey of 8-bromo-6-chloro-3-methylchromen-2-one?
The InChIKey is SITHDQSYVFDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClO2/c1-5-2-6-3-7(12)4-8(11)9(6)14-10(5)13/h2-4H,1H3.
What are the key properties of 8-bromo-6-chloro-3-methylchromen-2-one?
8-bromo-6-chloro-3-methylchromen-2-one has a molecular weight of 273.51 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-3-methylchromen-2-one is sourced from PubChem (CID 44592051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).