4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one

C8H14N4O — CID 58128998

IUPAC4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC(C)(C)CC(=O)Cc1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-8(2,3)5-6(13)4-7-9-11-12-10-7/h4-5H2,1-3H3,(H,9,10,11,12)
InChIKeyVBOXIKLFAGOMRN-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.75
Rot. Bonds3

About 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one

4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one (PubChem CID 58128998) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
PubChem CID58128998
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC(C)(C)CC(=O)Cc1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-8(2,3)5-6(13)4-7-9-11-12-10-7/h4-5H2,1-3H3,(H,9,10,11,12)
InChIKeyVBOXIKLFAGOMRN-UHFFFAOYSA-N
XLogP0.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one (CID 58128998) is 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one is CC(C)(C)CC(=O)Cc1nn[nH]n1.
What is the InChIKey of 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one?
The InChIKey is VBOXIKLFAGOMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,3)5-6(13)4-7-9-11-12-10-7/h4-5H2,1-3H3,(H,9,10,11,12).
What are the key properties of 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one?
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 58128998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).