2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one

C16H12N4O3 — CID 53424554

IUPAC2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one
SMILESCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3cc-2c1=O
InChIInChI=1S/C16H12N4O3/c1-2-22-13-6-5-12-11(15(13)21)7-9-3-4-10(8-14(9)23-12)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)
InChIKeyMCJNUJDPQVQFFN-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.48
Rot. Bonds3

About 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one

2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one (PubChem CID 53424554) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one.

Molecular Properties

Compound Name2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one
PubChem CID53424554
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one
SMILESCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3cc-2c1=O
InChIInChI=1S/C16H12N4O3/c1-2-22-13-6-5-12-11(15(13)21)7-9-3-4-10(8-14(9)23-12)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)
InChIKeyMCJNUJDPQVQFFN-UHFFFAOYSA-N
XLogP2.48
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one?
The IUPAC name of 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one (CID 53424554) is 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one.
What is the SMILES notation for 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one?
The canonical SMILES for 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one is CCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3cc-2c1=O.
What is the InChIKey of 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one?
The InChIKey is MCJNUJDPQVQFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-2-22-13-6-5-12-11(15(13)21)7-9-3-4-10(8-14(9)23-12)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20).
What are the key properties of 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one?
2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one has a molecular weight of 308.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one is sourced from PubChem (CID 53424554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).