5-(tetrazol-1-yl)-3H-2-benzofuran-1-one

C9H6N4O2 — CID 676256

IUPAC5-(tetrazol-1-yl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-n3cnnn3)ccc21
InChIInChI=1S/C9H6N4O2/c14-9-8-2-1-7(3-6(8)4-15-9)13-5-10-11-12-13/h1-3,5H,4H2
InChIKeyMMUGUKBNNMDBDU-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.33
Rot. Bonds1

About 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one

5-(tetrazol-1-yl)-3H-2-benzofuran-1-one (PubChem CID 676256) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(tetrazol-1-yl)-3H-2-benzofuran-1-one
PubChem CID676256
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name5-(tetrazol-1-yl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-n3cnnn3)ccc21
InChIInChI=1S/C9H6N4O2/c14-9-8-2-1-7(3-6(8)4-15-9)13-5-10-11-12-13/h1-3,5H,4H2
InChIKeyMMUGUKBNNMDBDU-UHFFFAOYSA-N
XLogP0.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one (CID 676256) is 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one is O=C1OCc2cc(-n3cnnn3)ccc21.
What is the InChIKey of 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one?
The InChIKey is MMUGUKBNNMDBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c14-9-8-2-1-7(3-6(8)4-15-9)13-5-10-11-12-13/h1-3,5H,4H2.
What are the key properties of 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one?
5-(tetrazol-1-yl)-3H-2-benzofuran-1-one has a molecular weight of 202.17 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tetrazol-1-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 676256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).