2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one

C8H14N4O — CID 107044540

IUPAC2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
SMILESCCC(=O)C(C)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O/c1-4-7(13)6(2)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyZXYUYSYWUWGHOL-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.37
Rot. Bonds4

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

2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one (PubChem CID 107044540) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
PubChem CID107044540
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
SMILESCCC(=O)C(C)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O/c1-4-7(13)6(2)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyZXYUYSYWUWGHOL-UHFFFAOYSA-N
XLogP0.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one?
The IUPAC name of 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one (CID 107044540) is 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one.
What is the SMILES notation for 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one?
The canonical SMILES for 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one is CCC(=O)C(C)Cc1nnn(C)n1.
What is the InChIKey of 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one?
The InChIKey is ZXYUYSYWUWGHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-4-7(13)6(2)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one?
2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one has a molecular weight of 182.23 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyltetrazol-5-yl)pentan-3-one is sourced from PubChem (CID 107044540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).