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

C14H8BrClO2 — CID 12650298

IUPAC2-(bromomethyl)-5-chloroxanthen-9-one
SMILESO=c1c2cc(CBr)ccc2oc2c(Cl)cccc12
InChIInChI=1S/C14H8BrClO2/c15-7-8-4-5-12-10(6-8)13(17)9-2-1-3-11(16)14(9)18-12/h1-6H,7H2
InChIKeyOGRATZHEBHGIQK-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.49
Rot. Bonds1

About 2-(bromomethyl)-5-chloroxanthen-9-one

2-(bromomethyl)-5-chloroxanthen-9-one (PubChem CID 12650298) has the molecular formula C14H8BrClO2 and a molecular weight of 323.57 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloroxanthen-9-one.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloroxanthen-9-one
PubChem CID12650298
Molecular FormulaC14H8BrClO2
Molecular Weight323.57 g/mol
Exact Mass321.94
IUPAC Name2-(bromomethyl)-5-chloroxanthen-9-one
SMILESO=c1c2cc(CBr)ccc2oc2c(Cl)cccc12
InChIInChI=1S/C14H8BrClO2/c15-7-8-4-5-12-10(6-8)13(17)9-2-1-3-11(16)14(9)18-12/h1-6H,7H2
InChIKeyOGRATZHEBHGIQK-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

4-(bromomethyl)-5-chloroxanthen-9-one
CID 14519936
1-bromo-5-chloro-2-methylxanthen-9-one
CID 174940111
8-chloro-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
CID 164758681
5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole
CID 22144547
4-ethylxanthen-9-one
CID 15075530
2-chloro-N-(5-chloro-9-oxoxanthen-3-yl)benzamide
CID 4901432
3-bromo-8-chlorochromen-4-one
CID 175669775
2-(2,2,2-trifluoroethyl)xanthen-9-one
CID 155571799
2-chloro-3-(hydroxymethyl)xanthen-9-one
CID 70459853
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
4-[3-(bromomethyl)phenyl]chromen-2-one
CID 174877347
2-[(2,3-dichlorophenyl)methyl]dibenzofuran
CID 167572111

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloroxanthen-9-one?
The IUPAC name of 2-(bromomethyl)-5-chloroxanthen-9-one (CID 12650298) is 2-(bromomethyl)-5-chloroxanthen-9-one.
What is the SMILES notation for 2-(bromomethyl)-5-chloroxanthen-9-one?
The canonical SMILES for 2-(bromomethyl)-5-chloroxanthen-9-one is O=c1c2cc(CBr)ccc2oc2c(Cl)cccc12.
What is the InChIKey of 2-(bromomethyl)-5-chloroxanthen-9-one?
The InChIKey is OGRATZHEBHGIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClO2/c15-7-8-4-5-12-10(6-8)13(17)9-2-1-3-11(16)14(9)18-12/h1-6H,7H2.
What are the key properties of 2-(bromomethyl)-5-chloroxanthen-9-one?
2-(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 2-(bromomethyl)-5-chloroxanthen-9-one is sourced from PubChem (CID 12650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).