4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one

C7H12N4O — CID 143632830

IUPAC4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C7H12N4O/c1-5(12)4-7(2,3)6-8-10-11-9-6/h4H2,1-3H3,(H,8,9,10,11)
InChIKeyBBQKNNYSKXHHBR-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.46
Rot. Bonds3

About 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one

4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one (PubChem CID 143632830) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
PubChem CID143632830
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C7H12N4O/c1-5(12)4-7(2,3)6-8-10-11-9-6/h4H2,1-3H3,(H,8,9,10,11)
InChIKeyBBQKNNYSKXHHBR-UHFFFAOYSA-N
XLogP0.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoropropyl)-3-methyl-3-(2H-tetrazol-5-yl)butanamide
CID 167919523
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide
CID 148785658
4-methyl-4-(2-methyltetrazol-5-yl)pentan-2-one
CID 131182144
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
ethyl 2-methyl-2-(2H-tetrazol-5-yl)propanoate
CID 10797568
5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
CID 18752805
5-(2-methyl-1-phenylpropan-2-yl)-2H-tetrazole
CID 54416981
3,3-dimethyl-N-(2H-tetrazol-5-yl)butanamide
CID 1225874
ethane;1-(2H-tetrazol-5-yl)propan-2-one
CID 156809476
O-[2-(2H-tetrazol-5-yl)propan-2-yl]hydroxylamine
CID 154283782
2-(carboxymethyl)-3-(2H-tetrazol-5-yl)butane-1,2,3,4-tetracarboxylic acid
CID 68839575

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The IUPAC name of 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one (CID 143632830) is 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The canonical SMILES for 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one is CC(=O)CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The InChIKey is BBQKNNYSKXHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(12)4-7(2,3)6-8-10-11-9-6/h4H2,1-3H3,(H,8,9,10,11).
What are the key properties of 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one has a molecular weight of 168.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 143632830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).