4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one

C9H16N4O — CID 139446408

IUPAC4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one
SMILESCCC(=O)C(C)CC(C)c1nn[nH]n1
InChIInChI=1S/C9H16N4O/c1-4-8(14)6(2)5-7(3)9-10-12-13-11-9/h6-7H,4-5H2,1-3H3,(H,10,11,12,13)
InChIKeyUWTPVRLKCJLQOB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.31
Rot. Bonds5

About 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one

4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one (PubChem CID 139446408) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one.

Molecular Properties

Compound Name4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one
PubChem CID139446408
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one
SMILESCCC(=O)C(C)CC(C)c1nn[nH]n1
InChIInChI=1S/C9H16N4O/c1-4-8(14)6(2)5-7(3)9-10-12-13-11-9/h6-7H,4-5H2,1-3H3,(H,10,11,12,13)
InChIKeyUWTPVRLKCJLQOB-UHFFFAOYSA-N
XLogP1.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2H-tetrazol-5-ylmethyl)cyclohexan-1-one
CID 135085935
5-(2H-tetrazol-5-yl)pentan-2-one
CID 59450617
3-methyl-2-[2-(2H-tetrazol-5-yl)ethyl]butanamide
CID 69406056
1-[4-(2H-tetrazol-5-yl)cyclohexyl]propan-1-one
CID 118218378
1-[4-(2H-tetrazol-5-yl)cyclohexyl]ethanone
CID 118221219
1-cyclohexyl-3-(2H-tetrazol-5-yl)propan-1-one
CID 121460282
4,4,6,6-tetramethyl-7-(2H-tetrazol-5-yl)heptan-2-one
CID 123665656
4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
CID 123762078
4,6-dimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
CID 129162779
3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal
CID 129162836
3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one
CID 130250458
3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one
CID 137418698

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one?
The IUPAC name of 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one (CID 139446408) is 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one.
What is the SMILES notation for 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one?
The canonical SMILES for 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one is CCC(=O)C(C)CC(C)c1nn[nH]n1.
What is the InChIKey of 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one?
The InChIKey is UWTPVRLKCJLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-8(14)6(2)5-7(3)9-10-12-13-11-9/h6-7H,4-5H2,1-3H3,(H,10,11,12,13).
What are the key properties of 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one?
4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2H-tetrazol-5-yl)heptan-3-one is sourced from PubChem (CID 139446408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).