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

C8H12N4O2 — CID 165483874

IUPAC4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1nnn(C)n1
InChIInChI=1S/C8H12N4O2/c1-5(2)6(13)4-7(14)8-9-11-12(3)10-8/h5H,4H2,1-3H3
InChIKeyZYWYIEWNEYTMPA-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.01
Rot. Bonds4

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

4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione (PubChem CID 165483874) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione.

Molecular Properties

Compound Name4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione
PubChem CID165483874
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1nnn(C)n1
InChIInChI=1S/C8H12N4O2/c1-5(2)6(13)4-7(14)8-9-11-12(3)10-8/h5H,4H2,1-3H3
InChIKeyZYWYIEWNEYTMPA-UHFFFAOYSA-N
XLogP0.01
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-1-one
CID 137470716
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506
3-[(2-Methyltetrazol-5-yl)methyl]pentan-2-one
CID 107044510
1-Cyclopropyl-3-(2-methyltetrazol-5-yl)propan-1-one
CID 107044538
2-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044540
5-Methyl-1-(2-methyltetrazol-5-yl)hexan-3-one
CID 107044542
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107046864
5-Methyl-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107046933
3-Methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047052
1-Cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047339
2-Methyl-6-(2-methyltetrazol-5-yl)hexan-3-one
CID 107054802
4-Methyl-5-(2-methyltetrazol-5-yl)pentan-2-one
CID 107054814

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
The IUPAC name of 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione (CID 165483874) is 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione.
What is the SMILES notation for 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
The canonical SMILES for 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione is CC(C)C(=O)CC(=O)c1nnn(C)n1.
What is the InChIKey of 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
The InChIKey is ZYWYIEWNEYTMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-5(2)6(13)4-7(14)8-9-11-12(3)10-8/h5H,4H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione has a molecular weight of 196.21 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione is sourced from PubChem (CID 165483874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).