4-(bromomethyl)-5-chloroxanthen-9-one

C14H8BrClO2 — CID 14519936

IUPAC4-(bromomethyl)-5-chloroxanthen-9-one
SMILESO=c1c2cccc(Cl)c2oc2c(CBr)cccc12
InChIInChI=1S/C14H8BrClO2/c15-7-8-3-1-4-9-12(17)10-5-2-6-11(16)14(10)18-13(8)9/h1-6H,7H2
InChIKeyKZIHFSMXZQXCQY-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.49
Rot. Bonds1

About 4-(bromomethyl)-5-chloroxanthen-9-one

4-(bromomethyl)-5-chloroxanthen-9-one (PubChem CID 14519936) has the molecular formula C14H8BrClO2 and a molecular weight of 323.57 g/mol. Its IUPAC name is 4-(bromomethyl)-5-chloroxanthen-9-one.

Molecular Properties

Compound Name4-(bromomethyl)-5-chloroxanthen-9-one
PubChem CID14519936
Molecular FormulaC14H8BrClO2
Molecular Weight323.57 g/mol
Exact Mass321.94
IUPAC Name4-(bromomethyl)-5-chloroxanthen-9-one
SMILESO=c1c2cccc(Cl)c2oc2c(CBr)cccc12
InChIInChI=1S/C14H8BrClO2/c15-7-8-3-1-4-9-12(17)10-5-2-6-11(16)14(10)18-13(8)9/h1-6H,7H2
InChIKeyKZIHFSMXZQXCQY-UHFFFAOYSA-N
XLogP4.49
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-chloroxanthen-9-one
CID 12650298
4-ethylxanthen-9-one
CID 15075530
5-(bromomethyl)-1,4-dichloronaphthalene
CID 67907571
3-bromo-8-chlorochromen-4-one
CID 175669775
1-bromo-5-chloro-2-methylxanthen-9-one
CID 174940111
[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
CID 141212497
1-(bromomethyl)-3-chloro-2-ethylbenzene
CID 22641961
8-chloro-1,3-benzoxazine-2,4-dione
CID 11571962
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
2-butyl-8-chloro-N-(2,6-diethylphenyl)-4-oxochromene-3-carboxamide
CID 139794959
2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 24953684

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-chloroxanthen-9-one?
The IUPAC name of 4-(bromomethyl)-5-chloroxanthen-9-one (CID 14519936) is 4-(bromomethyl)-5-chloroxanthen-9-one.
What is the SMILES notation for 4-(bromomethyl)-5-chloroxanthen-9-one?
The canonical SMILES for 4-(bromomethyl)-5-chloroxanthen-9-one is O=c1c2cccc(Cl)c2oc2c(CBr)cccc12.
What is the InChIKey of 4-(bromomethyl)-5-chloroxanthen-9-one?
The InChIKey is KZIHFSMXZQXCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClO2/c15-7-8-3-1-4-9-12(17)10-5-2-6-11(16)14(10)18-13(8)9/h1-6H,7H2.
What are the key properties of 4-(bromomethyl)-5-chloroxanthen-9-one?
4-(bromomethyl)-5-chloroxanthen-9-one has a molecular weight of 323.57 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-chloroxanthen-9-one is sourced from PubChem (CID 14519936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).