2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde

C4H5ClN4O — CID 162428083

IUPAC2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde
SMILESO=CCn1nnc(CCl)n1
InChIInChI=1S/C4H5ClN4O/c5-3-4-6-8-9(7-4)1-2-10/h2H,1,3H2
InChIKeyMIWQNKJEOVMRFS-UHFFFAOYSA-N
MW160.56 g/mol
LogP-0.39
Rot. Bonds3

About 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde

2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde (PubChem CID 162428083) has the molecular formula C4H5ClN4O and a molecular weight of 160.56 g/mol. Its IUPAC name is 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde
PubChem CID162428083
Molecular FormulaC4H5ClN4O
Molecular Weight160.56 g/mol
Exact Mass160.02
IUPAC Name2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde
SMILESO=CCn1nnc(CCl)n1
InChIInChI=1S/C4H5ClN4O/c5-3-4-6-8-9(7-4)1-2-10/h2H,1,3H2
InChIKeyMIWQNKJEOVMRFS-UHFFFAOYSA-N
XLogP-0.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde?
The IUPAC name of 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde (CID 162428083) is 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde is O=CCn1nnc(CCl)n1.
What is the InChIKey of 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde?
The InChIKey is MIWQNKJEOVMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN4O/c5-3-4-6-8-9(7-4)1-2-10/h2H,1,3H2.
What are the key properties of 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde?
2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde has a molecular weight of 160.56 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)tetrazol-2-yl]acetaldehyde is sourced from PubChem (CID 162428083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).