3-(imidazol-1-ylmethyl)xanthen-9-one

C17H12N2O2 — CID 10588478

IUPAC3-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(Cn3ccnc3)ccc12
InChIInChI=1S/C17H12N2O2/c20-17-13-3-1-2-4-15(13)21-16-9-12(5-6-14(16)17)10-19-8-7-18-11-19/h1-9,11H,10H2
InChIKeyGFCUIFVKCOEHQN-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.19
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)xanthen-9-one

3-(imidazol-1-ylmethyl)xanthen-9-one (PubChem CID 10588478) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)xanthen-9-one
PubChem CID10588478
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(Cn3ccnc3)ccc12
InChIInChI=1S/C17H12N2O2/c20-17-13-3-1-2-4-15(13)21-16-9-12(5-6-14(16)17)10-19-8-7-18-11-19/h1-9,11H,10H2
InChIKeyGFCUIFVKCOEHQN-UHFFFAOYSA-N
XLogP3.19
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(imidazol-1-ylmethyl)xanthen-9-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)xanthen-9-one (CID 10588478) is 3-(imidazol-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)xanthen-9-one is O=c1c2ccccc2oc2cc(Cn3ccnc3)ccc12.
What is the InChIKey of 3-(imidazol-1-ylmethyl)xanthen-9-one?
The InChIKey is GFCUIFVKCOEHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c20-17-13-3-1-2-4-15(13)21-16-9-12(5-6-14(16)17)10-19-8-7-18-11-19/h1-9,11H,10H2.
What are the key properties of 3-(imidazol-1-ylmethyl)xanthen-9-one?
3-(imidazol-1-ylmethyl)xanthen-9-one has a molecular weight of 276.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 10588478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).