2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one

C15H10N4O2 — CID 44531241

IUPAC2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C15H10N4O2/c1-8-2-5-12-11(6-8)14(20)10-4-3-9(7-13(10)21-12)15-16-18-19-17-15/h2-7H,1H3,(H,16,17,18,19)
InChIKeyKSSYXLRBVLRCGN-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.43
Rot. Bonds1

About 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one

2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 44531241) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID44531241
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C15H10N4O2/c1-8-2-5-12-11(6-8)14(20)10-4-3-9(7-13(10)21-12)15-16-18-19-17-15/h2-7H,1H3,(H,16,17,18,19)
InChIKeyKSSYXLRBVLRCGN-UHFFFAOYSA-N
XLogP2.43
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 44531241) is 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one is Cc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is KSSYXLRBVLRCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c1-8-2-5-12-11(6-8)14(20)10-4-3-9(7-13(10)21-12)15-16-18-19-17-15/h2-7H,1H3,(H,16,17,18,19).
What are the key properties of 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 278.27 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 44531241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).