3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one

C8H14N4O — CID 137418698

IUPAC3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one
SMILESCC(=O)C(C)CC(C)c1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-5(7(3)13)4-6(2)8-9-11-12-10-8/h5-6H,4H2,1-3H3,(H,9,10,11,12)
InChIKeyJFUSGQMSMKPVMK-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.92
Rot. Bonds4

About 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one

3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one (PubChem CID 137418698) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one
PubChem CID137418698
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one
SMILESCC(=O)C(C)CC(C)c1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-5(7(3)13)4-6(2)8-9-11-12-10-8/h5-6H,4H2,1-3H3,(H,9,10,11,12)
InChIKeyJFUSGQMSMKPVMK-UHFFFAOYSA-N
XLogP0.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-(2H-tetrazol-5-yl)hexan-2-one
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CID 58062083
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5-(2H-tetrazol-5-yl)pentan-2-one
CID 59450617
3-methyl-2-[2-(2H-tetrazol-5-yl)ethyl]butanamide
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5-methyl-2-oxo-3-(2H-tetrazol-5-yl)hexanal
CID 88012878
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CID 118218378

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one?
The IUPAC name of 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one (CID 137418698) is 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one?
The canonical SMILES for 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one is CC(=O)C(C)CC(C)c1nn[nH]n1.
What is the InChIKey of 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one?
The InChIKey is JFUSGQMSMKPVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-5(7(3)13)4-6(2)8-9-11-12-10-8/h5-6H,4H2,1-3H3,(H,9,10,11,12).
What are the key properties of 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one?
3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 137418698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).