1-bromo-5-chloro-2-methylxanthen-9-one

C14H8BrClO2 — CID 174940111

IUPAC1-bromo-5-chloro-2-methylxanthen-9-one
SMILESCc1ccc2oc3c(Cl)cccc3c(=O)c2c1Br
InChIInChI=1S/C14H8BrClO2/c1-7-5-6-10-11(12(7)15)13(17)8-3-2-4-9(16)14(8)18-10/h2-6H,1H3
InChIKeyOQGFGBYJRJPBGP-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.67
Rot. Bonds

About 1-bromo-5-chloro-2-methylxanthen-9-one

1-bromo-5-chloro-2-methylxanthen-9-one (PubChem CID 174940111) has the molecular formula C14H8BrClO2 and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-bromo-5-chloro-2-methylxanthen-9-one.

Molecular Properties

Compound Name1-bromo-5-chloro-2-methylxanthen-9-one
PubChem CID174940111
Molecular FormulaC14H8BrClO2
Molecular Weight323.57 g/mol
Exact Mass321.94
IUPAC Name1-bromo-5-chloro-2-methylxanthen-9-one
SMILESCc1ccc2oc3c(Cl)cccc3c(=O)c2c1Br
InChIInChI=1S/C14H8BrClO2/c1-7-5-6-10-11(12(7)15)13(17)8-3-2-4-9(16)14(8)18-10/h2-6H,1H3
InChIKeyOQGFGBYJRJPBGP-UHFFFAOYSA-N
XLogP4.67
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-2-methylxanthen-9-one?
The IUPAC name of 1-bromo-5-chloro-2-methylxanthen-9-one (CID 174940111) is 1-bromo-5-chloro-2-methylxanthen-9-one.
What is the SMILES notation for 1-bromo-5-chloro-2-methylxanthen-9-one?
The canonical SMILES for 1-bromo-5-chloro-2-methylxanthen-9-one is Cc1ccc2oc3c(Cl)cccc3c(=O)c2c1Br.
What is the InChIKey of 1-bromo-5-chloro-2-methylxanthen-9-one?
The InChIKey is OQGFGBYJRJPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClO2/c1-7-5-6-10-11(12(7)15)13(17)8-3-2-4-9(16)14(8)18-10/h2-6H,1H3.
What are the key properties of 1-bromo-5-chloro-2-methylxanthen-9-one?
1-bromo-5-chloro-2-methylxanthen-9-one has a molecular weight of 323.57 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-2-methylxanthen-9-one is sourced from PubChem (CID 174940111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).