2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one

C9H16N4O — CID 140915665

IUPAC2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one
SMILESCC(C)Cn1nnc(C(=O)C(C)C)n1
InChIInChI=1S/C9H16N4O/c1-6(2)5-13-11-9(10-12-13)8(14)7(3)4/h6-7H,5H2,1-4H3
InChIKeyWSMXNAXDNFOBRS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.17
Rot. Bonds4

About 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one

2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one (PubChem CID 140915665) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one
PubChem CID140915665
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one
SMILESCC(C)Cn1nnc(C(=O)C(C)C)n1
InChIInChI=1S/C9H16N4O/c1-6(2)5-13-11-9(10-12-13)8(14)7(3)4/h6-7H,5H2,1-4H3
InChIKeyWSMXNAXDNFOBRS-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Methyltetrazol-5-yl)butan-2-one
CID 57907385
2-Methyl-1-(2-methyltetrazol-5-yl)propan-1-one
CID 68374744
1-(2-Ethyltetrazol-5-yl)ethanone
CID 84762601
1-[2-(2-Methylpropyl)tetrazol-5-yl]ethanone
CID 84765418
1-(5-Tert-butyltetrazol-2-yl)propan-2-one
CID 90145720
1-[5-(2,2-Dimethylpropyl)tetrazol-2-yl]propan-2-one
CID 134572277
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
Ethane;1-(2-ethyltetrazol-5-yl)propan-2-one
CID 145288441
1-(2-Tert-butyltetrazol-5-yl)-2,2-dimethylpropan-1-one
CID 147213987
1-[5-(2-Methylpropyl)tetrazol-2-yl]propan-2-one
CID 163481991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one (CID 140915665) is 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one is CC(C)Cn1nnc(C(=O)C(C)C)n1.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one?
The InChIKey is WSMXNAXDNFOBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-6(2)5-13-11-9(10-12-13)8(14)7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one?
2-methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.17, 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-(2-methylpropyl)tetrazol-5-yl]propan-1-one is sourced from PubChem (CID 140915665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).