3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde

C9H14N4O2 — CID 130690362

IUPAC3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde
SMILESCn1nnc(CC2(C=O)CCCOC2)n1
InChIInChI=1S/C9H14N4O2/c1-13-11-8(10-12-13)5-9(6-14)3-2-4-15-7-9/h6H,2-5,7H2,1H3
InChIKeyQWZZBAMZDYZBID-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.25
Rot. Bonds3

About 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde

3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde (PubChem CID 130690362) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde
PubChem CID130690362
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde
SMILESCn1nnc(CC2(C=O)CCCOC2)n1
InChIInChI=1S/C9H14N4O2/c1-13-11-8(10-12-13)5-9(6-14)3-2-4-15-7-9/h6H,2-5,7H2,1H3
InChIKeyQWZZBAMZDYZBID-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.25
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 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde (CID 130690362) is 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde is Cn1nnc(CC2(C=O)CCCOC2)n1.
What is the InChIKey of 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde?
The InChIKey is QWZZBAMZDYZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-13-11-8(10-12-13)5-9(6-14)3-2-4-15-7-9/h6H,2-5,7H2,1H3.
What are the key properties of 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde?
3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde has a molecular weight of 210.24 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 130690362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).