4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one

C9H16N4O — CID 107044536

IUPAC4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1nnn(C)n1)C(C)C
InChIInChI=1S/C9H16N4O/c1-6(2)8(7(3)14)5-9-10-12-13(4)11-9/h6,8H,5H2,1-4H3
InChIKeyNXAUOSDDAQBCOF-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.61
Rot. Bonds4

About 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one

4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one (PubChem CID 107044536) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one
PubChem CID107044536
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1nnn(C)n1)C(C)C
InChIInChI=1S/C9H16N4O/c1-6(2)8(7(3)14)5-9-10-12-13(4)11-9/h6,8H,5H2,1-4H3
InChIKeyNXAUOSDDAQBCOF-UHFFFAOYSA-N
XLogP0.61
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclopropyl-2-(2-methyltetrazol-5-yl)ethanone
CID 11378701
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
3,3-Dimethyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 69535159
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-1-one
CID 137470716
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-2-one
CID 137470755
3-Methyl-1-(2-propyltetrazol-5-yl)butan-2-one
CID 137470757
3-Methyl-1-(2-propan-2-yltetrazol-5-yl)butan-2-one
CID 177981072
4-(2-Methyltetrazol-5-yl)butan-2-one
CID 107044500
1-(2-Methyltetrazol-5-yl)hexan-3-one
CID 107044501
4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044503
1-(2-Methyltetrazol-5-yl)pentan-3-one
CID 107044505
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one?
The IUPAC name of 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one (CID 107044536) is 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one is CC(=O)C(Cc1nnn(C)n1)C(C)C.
What is the InChIKey of 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one?
The InChIKey is NXAUOSDDAQBCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-6(2)8(7(3)14)5-9-10-12-13(4)11-9/h6,8H,5H2,1-4H3.
What are the key properties of 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one?
4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one is sourced from PubChem (CID 107044536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).