2-chloro-3-(hydroxymethyl)xanthen-9-one

C14H9ClO3 — CID 70459853

IUPAC2-chloro-3-(hydroxymethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(CO)c(Cl)cc12
InChIInChI=1S/C14H9ClO3/c15-11-6-10-13(5-8(11)7-16)18-12-4-2-1-3-9(12)14(10)17/h1-6,16H,7H2
InChIKeyCGNIVEFAAHIKEL-UHFFFAOYSA-N
MW260.68 g/mol
LogP3.09
Rot. Bonds1

About 2-chloro-3-(hydroxymethyl)xanthen-9-one

2-chloro-3-(hydroxymethyl)xanthen-9-one (PubChem CID 70459853) has the molecular formula C14H9ClO3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloro-3-(hydroxymethyl)xanthen-9-one.

Molecular Properties

Compound Name2-chloro-3-(hydroxymethyl)xanthen-9-one
PubChem CID70459853
Molecular FormulaC14H9ClO3
Molecular Weight260.68 g/mol
Exact Mass260.02
IUPAC Name2-chloro-3-(hydroxymethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(CO)c(Cl)cc12
InChIInChI=1S/C14H9ClO3/c15-11-6-10-13(5-8(11)7-16)18-12-4-2-1-3-9(12)14(10)17/h1-6,16H,7H2
InChIKeyCGNIVEFAAHIKEL-UHFFFAOYSA-N
XLogP3.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-3-(hydroxymethyl)xanthen-9-one?
The IUPAC name of 2-chloro-3-(hydroxymethyl)xanthen-9-one (CID 70459853) is 2-chloro-3-(hydroxymethyl)xanthen-9-one.
What is the SMILES notation for 2-chloro-3-(hydroxymethyl)xanthen-9-one?
The canonical SMILES for 2-chloro-3-(hydroxymethyl)xanthen-9-one is O=c1c2ccccc2oc2cc(CO)c(Cl)cc12.
What is the InChIKey of 2-chloro-3-(hydroxymethyl)xanthen-9-one?
The InChIKey is CGNIVEFAAHIKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3/c15-11-6-10-13(5-8(11)7-16)18-12-4-2-1-3-9(12)14(10)17/h1-6,16H,7H2.
What are the key properties of 2-chloro-3-(hydroxymethyl)xanthen-9-one?
2-chloro-3-(hydroxymethyl)xanthen-9-one has a molecular weight of 260.68 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(hydroxymethyl)xanthen-9-one is sourced from PubChem (CID 70459853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).