1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione

C7H8N4O3 — CID 165474356

IUPAC1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1nnn(C)n1
InChIInChI=1S/C7H8N4O3/c1-4(12)5(13)3-6(14)7-8-10-11(2)9-7/h3H2,1-2H3
InChIKeyDMXCKHXFFXOBLN-UHFFFAOYSA-N
MW196.17 g/mol
LogP-1.06
Rot. Bonds4

About 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione

1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione (PubChem CID 165474356) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione
PubChem CID165474356
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Name1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1nnn(C)n1
InChIInChI=1S/C7H8N4O3/c1-4(12)5(13)3-6(14)7-8-10-11(2)9-7/h3H2,1-2H3
InChIKeyDMXCKHXFFXOBLN-UHFFFAOYSA-N
XLogP-1.06
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)butane-1,3-dione
CID 165483879
4-(2-Methyltetrazol-5-yl)butan-2-one
CID 107044500
1-(2-Methyltetrazol-5-yl)pentan-3-one
CID 107044505
5-(2-Methyltetrazol-5-yl)pentan-2-one
CID 107054794
6-(2-Methyltetrazol-5-yl)hexan-3-one
CID 107054798
1-(2-Methyltetrazol-5-yl)butan-1-one
CID 127004791
1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)butane-1,3-dione
CID 165474355
4-methyl-1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pentane-1,3-dione
CID 165483874
4,4-dimethyl-1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pentane-1,3-dione
CID 165483878
4-methyl-1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)hexane-1,3-dione
CID 165788260
3-(2-methyl-2H-1,2,3,4-tetrazole-5-carbonyl)pentane-2,4-dione
CID 165951986

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione?
The IUPAC name of 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione (CID 165474356) is 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1nnn(C)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione?
The InChIKey is DMXCKHXFFXOBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3/c1-4(12)5(13)3-6(14)7-8-10-11(2)9-7/h3H2,1-2H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione?
1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione has a molecular weight of 196.17 g/mol, XLogP of -1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)pentane-1,3,4-trione is sourced from PubChem (CID 165474356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).