6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one

C18H14N2O2 — CID 58291488

IUPAC6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one
SMILESCc1ccc2c(-c3nccn3C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C18H14N2O2/c1-11-3-5-13-15(9-11)22-16-10-12(21)4-6-14(16)17(13)18-19-7-8-20(18)2/h3-10H,1-2H3
InChIKeyBRSCCDYXOBRMBH-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.61
Rot. Bonds1

About 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one

6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one (PubChem CID 58291488) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one.

Molecular Properties

Compound Name6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one
PubChem CID58291488
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one
SMILESCc1ccc2c(-c3nccn3C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C18H14N2O2/c1-11-3-5-13-15(9-11)22-16-10-12(21)4-6-14(16)17(13)18-19-7-8-20(18)2/h3-10H,1-2H3
InChIKeyBRSCCDYXOBRMBH-UHFFFAOYSA-N
XLogP3.61
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.61
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 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one?
The IUPAC name of 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one (CID 58291488) is 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one.
What is the SMILES notation for 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one?
The canonical SMILES for 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one is Cc1ccc2c(-c3nccn3C)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one?
The InChIKey is BRSCCDYXOBRMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-11-3-5-13-15(9-11)22-16-10-12(21)4-6-14(16)17(13)18-19-7-8-20(18)2/h3-10H,1-2H3.
What are the key properties of 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one?
6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one has a molecular weight of 290.32 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one is sourced from PubChem (CID 58291488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).