2-(5-methyltetrazol-2-yl)acetaldehyde

C4H6N4O — CID 535502

IUPAC2-(5-methyltetrazol-2-yl)acetaldehyde
SMILESCc1nnn(CC=O)n1
InChIInChI=1S/C4H6N4O/c1-4-5-7-8(6-4)2-3-9/h3H,2H2,1H3
InChIKeyKKOSOVOFEGIRMN-UHFFFAOYSA-N
MW126.12 g/mol
LogP-0.82
Rot. Bonds2

About 2-(5-methyltetrazol-2-yl)acetaldehyde

2-(5-methyltetrazol-2-yl)acetaldehyde (PubChem CID 535502) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 2-(5-methyltetrazol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-methyltetrazol-2-yl)acetaldehyde
PubChem CID535502
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name2-(5-methyltetrazol-2-yl)acetaldehyde
SMILESCc1nnn(CC=O)n1
InChIInChI=1S/C4H6N4O/c1-4-5-7-8(6-4)2-3-9/h3H,2H2,1H3
InChIKeyKKOSOVOFEGIRMN-UHFFFAOYSA-N
XLogP-0.82
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyltetrazol-2-yl)acetaldehyde?
The IUPAC name of 2-(5-methyltetrazol-2-yl)acetaldehyde (CID 535502) is 2-(5-methyltetrazol-2-yl)acetaldehyde.
What is the SMILES notation for 2-(5-methyltetrazol-2-yl)acetaldehyde?
The canonical SMILES for 2-(5-methyltetrazol-2-yl)acetaldehyde is Cc1nnn(CC=O)n1.
What is the InChIKey of 2-(5-methyltetrazol-2-yl)acetaldehyde?
The InChIKey is KKOSOVOFEGIRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c1-4-5-7-8(6-4)2-3-9/h3H,2H2,1H3.
What are the key properties of 2-(5-methyltetrazol-2-yl)acetaldehyde?
2-(5-methyltetrazol-2-yl)acetaldehyde has a molecular weight of 126.12 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyltetrazol-2-yl)acetaldehyde is sourced from PubChem (CID 535502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).