2-methyl-6-(2H-tetrazol-5-yl)hexanal

C8H14N4O — CID 87815473

IUPAC2-methyl-6-(2H-tetrazol-5-yl)hexanal
SMILESCC(C=O)CCCCc1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-7(6-13)4-2-3-5-8-9-11-12-10-8/h6-7H,2-5H2,1H3,(H,9,10,11,12)
InChIKeyCXQKBHGPWFVREV-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.75
Rot. Bonds6

About 2-methyl-6-(2H-tetrazol-5-yl)hexanal

2-methyl-6-(2H-tetrazol-5-yl)hexanal (PubChem CID 87815473) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-methyl-6-(2H-tetrazol-5-yl)hexanal.

Molecular Properties

Compound Name2-methyl-6-(2H-tetrazol-5-yl)hexanal
PubChem CID87815473
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-methyl-6-(2H-tetrazol-5-yl)hexanal
SMILESCC(C=O)CCCCc1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-7(6-13)4-2-3-5-8-9-11-12-10-8/h6-7H,2-5H2,1H3,(H,9,10,11,12)
InChIKeyCXQKBHGPWFVREV-UHFFFAOYSA-N
XLogP0.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2H-tetrazol-5-yl)hexanal?
The IUPAC name of 2-methyl-6-(2H-tetrazol-5-yl)hexanal (CID 87815473) is 2-methyl-6-(2H-tetrazol-5-yl)hexanal.
What is the SMILES notation for 2-methyl-6-(2H-tetrazol-5-yl)hexanal?
The canonical SMILES for 2-methyl-6-(2H-tetrazol-5-yl)hexanal is CC(C=O)CCCCc1nn[nH]n1.
What is the InChIKey of 2-methyl-6-(2H-tetrazol-5-yl)hexanal?
The InChIKey is CXQKBHGPWFVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-7(6-13)4-2-3-5-8-9-11-12-10-8/h6-7H,2-5H2,1H3,(H,9,10,11,12).
What are the key properties of 2-methyl-6-(2H-tetrazol-5-yl)hexanal?
2-methyl-6-(2H-tetrazol-5-yl)hexanal has a molecular weight of 182.23 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2H-tetrazol-5-yl)hexanal is sourced from PubChem (CID 87815473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).