4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one

C8H14N4O — CID 685378

IUPAC4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)n1nnc(C)n1
InChIInChI=1S/C8H14N4O/c1-6(13)5-8(3,4)12-10-7(2)9-11-12/h5H2,1-4H3
InChIKeyBVACXBPADRMSLR-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.70
Rot. Bonds3

About 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one

4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one (PubChem CID 685378) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one
PubChem CID685378
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)n1nnc(C)n1
InChIInChI=1S/C8H14N4O/c1-6(13)5-8(3,4)12-10-7(2)9-11-12/h5H2,1-4H3
InChIKeyBVACXBPADRMSLR-UHFFFAOYSA-N
XLogP0.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one?
The IUPAC name of 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one (CID 685378) is 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one?
The canonical SMILES for 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one is CC(=O)CC(C)(C)n1nnc(C)n1.
What is the InChIKey of 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one?
The InChIKey is BVACXBPADRMSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-6(13)5-8(3,4)12-10-7(2)9-11-12/h5H2,1-4H3.
What are the key properties of 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one?
4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(5-methyltetrazol-2-yl)pentan-2-one is sourced from PubChem (CID 685378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).