3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one

C7H12N4O — CID 11367221

IUPAC3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
SMILESCC(C)(C)C(=O)Cc1nn[nH]n1
InChIInChI=1S/C7H12N4O/c1-7(2,3)5(12)4-6-8-10-11-9-6/h4H2,1-3H3,(H,8,9,10,11)
InChIKeyCZLVCVPZBWWNBB-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.36
Rot. Bonds2

About 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one

3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one (PubChem CID 11367221) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
PubChem CID11367221
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
SMILESCC(C)(C)C(=O)Cc1nn[nH]n1
InChIInChI=1S/C7H12N4O/c1-7(2,3)5(12)4-6-8-10-11-9-6/h4H2,1-3H3,(H,8,9,10,11)
InChIKeyCZLVCVPZBWWNBB-UHFFFAOYSA-N
XLogP0.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one (CID 11367221) is 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one is CC(C)(C)C(=O)Cc1nn[nH]n1.
What is the InChIKey of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one?
The InChIKey is CZLVCVPZBWWNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-7(2,3)5(12)4-6-8-10-11-9-6/h4H2,1-3H3,(H,8,9,10,11).
What are the key properties of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one?
3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one has a molecular weight of 168.20 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one is sourced from PubChem (CID 11367221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).