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

C7H12N4O — CID 107046868

IUPAC3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-5(2)6(12)4-7-8-10-11(3)9-7/h5H,4H2,1-3H3
InChIKeyKJWHYYWNSPXNAN-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.02
Rot. Bonds3

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

3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107046868) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107046868
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-5(2)6(12)4-7-8-10-11(3)9-7/h5H,4H2,1-3H3
InChIKeyKJWHYYWNSPXNAN-UHFFFAOYSA-N
XLogP-0.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107046868) is 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is CC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is KJWHYYWNSPXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(2)6(12)4-7-8-10-11(3)9-7/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 168.20 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107046868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).