3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one

C8H15N5O — CID 107062217

IUPAC3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCNCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H15N5O/c1-6(5-9-2)7(14)4-8-10-12-13(3)11-8/h6,9H,4-5H2,1-3H3
InChIKeyLAPHGHBPVOAVPC-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.82
Rot. Bonds5

About 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one

3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107062217) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107062217
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCNCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H15N5O/c1-6(5-9-2)7(14)4-8-10-12-13(3)11-8/h6,9H,4-5H2,1-3H3
InChIKeyLAPHGHBPVOAVPC-UHFFFAOYSA-N
XLogP-0.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107062217) is 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one is CNCC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is LAPHGHBPVOAVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-6(5-9-2)7(14)4-8-10-12-13(3)11-8/h6,9H,4-5H2,1-3H3.
What are the key properties of 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 197.24 g/mol, XLogP of -0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107062217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).