6-(2H-tetrazol-5-yl)hexane-2,4-dione

C7H10N4O2 — CID 54254665

IUPAC6-(2H-tetrazol-5-yl)hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1nn[nH]n1
InChIInChI=1S/C7H10N4O2/c1-5(12)4-6(13)2-3-7-8-10-11-9-7/h2-4H2,1H3,(H,8,9,10,11)
InChIKeyQZDXJJIYDQQWJA-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.32
Rot. Bonds5

About 6-(2H-tetrazol-5-yl)hexane-2,4-dione

6-(2H-tetrazol-5-yl)hexane-2,4-dione (PubChem CID 54254665) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 6-(2H-tetrazol-5-yl)hexane-2,4-dione.

Molecular Properties

Compound Name6-(2H-tetrazol-5-yl)hexane-2,4-dione
PubChem CID54254665
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name6-(2H-tetrazol-5-yl)hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1nn[nH]n1
InChIInChI=1S/C7H10N4O2/c1-5(12)4-6(13)2-3-7-8-10-11-9-7/h2-4H2,1H3,(H,8,9,10,11)
InChIKeyQZDXJJIYDQQWJA-UHFFFAOYSA-N
XLogP-0.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(2H-tetrazol-5-yl)hexan-2-one
CID 57669491
17-(2H-tetrazol-5-yl)heptadecan-2-one
CID 57817745
5-(2H-tetrazol-5-yl)pentan-2-one
CID 59450617
16-(2H-tetrazol-5-yl)hexadecan-2-one
CID 68231981
18-(2H-tetrazol-5-yl)octadecan-2-one
CID 68232172
1-(2H-tetrazol-5-yl)heptan-1-one
CID 70076206
1-(2H-tetrazol-5-yl)pentan-3-one
CID 140160284
molecular hydrogen;5-(2H-tetrazol-5-yl)pentan-2-one
CID 144084431
4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one
CID 146424539
4-(1H-1,2,3,4-tetrazol-5-yl)butan-2-one
CID 153761382
16-(2H-tetrazol-5-yl)hexadecan-4-one
CID 174626469
18-(2H-tetrazol-5-yl)octadecan-3-one
CID 157822168

Frequently Asked Questions

What is the IUPAC name of 6-(2H-tetrazol-5-yl)hexane-2,4-dione?
The IUPAC name of 6-(2H-tetrazol-5-yl)hexane-2,4-dione (CID 54254665) is 6-(2H-tetrazol-5-yl)hexane-2,4-dione.
What is the SMILES notation for 6-(2H-tetrazol-5-yl)hexane-2,4-dione?
The canonical SMILES for 6-(2H-tetrazol-5-yl)hexane-2,4-dione is CC(=O)CC(=O)CCc1nn[nH]n1.
What is the InChIKey of 6-(2H-tetrazol-5-yl)hexane-2,4-dione?
The InChIKey is QZDXJJIYDQQWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-5(12)4-6(13)2-3-7-8-10-11-9-7/h2-4H2,1H3,(H,8,9,10,11).
What are the key properties of 6-(2H-tetrazol-5-yl)hexane-2,4-dione?
6-(2H-tetrazol-5-yl)hexane-2,4-dione has a molecular weight of 182.18 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-tetrazol-5-yl)hexane-2,4-dione is sourced from PubChem (CID 54254665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).