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

C7H13N5O — CID 107061960

IUPAC3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCNC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H13N5O/c1-5(8-2)6(13)4-7-9-11-12(3)10-7/h5,8H,4H2,1-3H3
InChIKeyWUXQBNPFTKUKOQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP-1.07
Rot. Bonds4

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

3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107061960) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107061960
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCNC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H13N5O/c1-5(8-2)6(13)4-7-9-11-12(3)10-7/h5,8H,4H2,1-3H3
InChIKeyWUXQBNPFTKUKOQ-UHFFFAOYSA-N
XLogP-1.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107061960) is 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one is CNC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is WUXQBNPFTKUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-5(8-2)6(13)4-7-9-11-12(3)10-7/h5,8H,4H2,1-3H3.
What are the key properties of 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one?
3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 183.21 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107061960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).