3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

C9H17N5O — CID 107047205

IUPAC3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCN(C)C(C)(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H17N5O/c1-9(2,13(3)4)7(15)6-8-10-12-14(5)11-8/h6H2,1-5H3
InChIKeyYBLRUZLYYBWYJP-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.34
Rot. Bonds4

About 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107047205) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107047205
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCN(C)C(C)(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H17N5O/c1-9(2,13(3)4)7(15)6-8-10-12-14(5)11-8/h6H2,1-5H3
InChIKeyYBLRUZLYYBWYJP-UHFFFAOYSA-N
XLogP-0.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107047205) is 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is CN(C)C(C)(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is YBLRUZLYYBWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-9(2,13(3)4)7(15)6-8-10-12-14(5)11-8/h6H2,1-5H3.
What are the key properties of 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 211.27 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107047205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).