5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde

C11H8N4O2 — CID 21220848

IUPAC5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde
SMILESCn1nnnc1-c1cc(C=O)c2occc2c1
InChIInChI=1S/C11H8N4O2/c1-15-11(12-13-14-15)8-4-7-2-3-17-10(7)9(5-8)6-16/h2-6H,1H3
InChIKeyJXPQYQCBPFQJCG-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.44
Rot. Bonds2

About 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde

5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde (PubChem CID 21220848) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde
PubChem CID21220848
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde
SMILESCn1nnnc1-c1cc(C=O)c2occc2c1
InChIInChI=1S/C11H8N4O2/c1-15-11(12-13-14-15)8-4-7-2-3-17-10(7)9(5-8)6-16/h2-6H,1H3
InChIKeyJXPQYQCBPFQJCG-UHFFFAOYSA-N
XLogP1.44
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde?
The IUPAC name of 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde (CID 21220848) is 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde is Cn1nnnc1-c1cc(C=O)c2occc2c1.
What is the InChIKey of 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde?
The InChIKey is JXPQYQCBPFQJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-15-11(12-13-14-15)8-4-7-2-3-17-10(7)9(5-8)6-16/h2-6H,1H3.
What are the key properties of 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde?
5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde has a molecular weight of 228.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyltetrazol-5-yl)-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 21220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).