1-(2H-tetrazol-5-yl)heptan-1-one

C8H14N4O — CID 70076206

IUPAC1-(2H-tetrazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-2-3-4-5-6-7(13)8-9-11-12-10-8/h2-6H2,1H3,(H,9,10,11,12)
InChIKeyAFCZMSIVIHYIHY-UHFFFAOYSA-N
MW182.23 g/mol
LogP1.35
Rot. Bonds6

About 1-(2H-tetrazol-5-yl)heptan-1-one

1-(2H-tetrazol-5-yl)heptan-1-one (PubChem CID 70076206) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)heptan-1-one
PubChem CID70076206
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name1-(2H-tetrazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-2-3-4-5-6-7(13)8-9-11-12-10-8/h2-6H2,1H3,(H,9,10,11,12)
InChIKeyAFCZMSIVIHYIHY-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-tetrazol-5-yl)heptan-1-one?
The IUPAC name of 1-(2H-tetrazol-5-yl)heptan-1-one (CID 70076206) is 1-(2H-tetrazol-5-yl)heptan-1-one.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)heptan-1-one?
The canonical SMILES for 1-(2H-tetrazol-5-yl)heptan-1-one is CCCCCCC(=O)c1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)heptan-1-one?
The InChIKey is AFCZMSIVIHYIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-2-3-4-5-6-7(13)8-9-11-12-10-8/h2-6H2,1H3,(H,9,10,11,12).
What are the key properties of 1-(2H-tetrazol-5-yl)heptan-1-one?
1-(2H-tetrazol-5-yl)heptan-1-one has a molecular weight of 182.23 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-tetrazol-5-yl)heptan-1-one is sourced from PubChem (CID 70076206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).