3-methyl-3-(2H-tetrazol-5-yl)butan-2-one

C6H10N4O — CID 142910389

IUPAC3-methyl-3-(2H-tetrazol-5-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1nn[nH]n1
InChIInChI=1S/C6H10N4O/c1-4(11)6(2,3)5-7-9-10-8-5/h1-3H3,(H,7,8,9,10)
InChIKeyPKLVGGBIIWLEBH-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.07
Rot. Bonds2

About 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one

3-methyl-3-(2H-tetrazol-5-yl)butan-2-one (PubChem CID 142910389) has the molecular formula C6H10N4O and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(2H-tetrazol-5-yl)butan-2-one
PubChem CID142910389
Molecular FormulaC6H10N4O
Molecular Weight154.17 g/mol
Exact Mass154.09
IUPAC Name3-methyl-3-(2H-tetrazol-5-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1nn[nH]n1
InChIInChI=1S/C6H10N4O/c1-4(11)6(2,3)5-7-9-10-8-5/h1-3H3,(H,7,8,9,10)
InChIKeyPKLVGGBIIWLEBH-UHFFFAOYSA-N
XLogP0.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 11367221
1-(2H-Tetrazol-5-yl)-2-propanone
CID 15209014
2,2-dimethyl-1-(2H-tetrazol-5-yl)propan-1-one
CID 283976
3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 23540423
2-methyl-1-(2H-tetrazol-5-yl)propan-1-one
CID 53996970
2-(2H-tetrazol-5-yl)pentan-3-one
CID 58062083
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentan-3-one
CID 58961047
1-(2H-tetrazol-5-yl)butan-2-one
CID 67725109
3,3-dimethyl-4-(2H-tetrazol-5-yl)butan-2-one
CID 69535156
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 131977054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one (CID 142910389) is 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one is CC(=O)C(C)(C)c1nn[nH]n1.
What is the InChIKey of 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one?
The InChIKey is PKLVGGBIIWLEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O/c1-4(11)6(2,3)5-7-9-10-8-5/h1-3H3,(H,7,8,9,10).
What are the key properties of 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one?
3-methyl-3-(2H-tetrazol-5-yl)butan-2-one has a molecular weight of 154.17 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2H-tetrazol-5-yl)butan-2-one is sourced from PubChem (CID 142910389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).