[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium

C8H14N3O+ — CID 23403341

IUPAC[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
SMILESCC(=O)C(C)([NH3+])Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O/c1-6(12)8(2,9)3-7-4-10-5-11-7/h4-5H,3,9H2,1-2H3,(H,10,11)/p+1
InChIKeyMVQLKFFMVNPDQZ-UHFFFAOYSA-O
MW168.22 g/mol
LogP-0.46
Rot. Bonds3

About [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium

[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium (PubChem CID 23403341) has the molecular formula C8H14N3O+ and a molecular weight of 168.22 g/mol. Its IUPAC name is [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
PubChem CID23403341
Molecular FormulaC8H14N3O+
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
SMILESCC(=O)C(C)([NH3+])Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O/c1-6(12)8(2,9)3-7-4-10-5-11-7/h4-5H,3,9H2,1-2H3,(H,10,11)/p+1
InChIKeyMVQLKFFMVNPDQZ-UHFFFAOYSA-O
XLogP-0.46
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one
CID 59703175
2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 19918803
5-(2,2-dimethylbut-3-enyl)-1H-imidazole
CID 66705656
methyl (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22855169
CID 101407841
CID 101407841
N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
CID 25128925
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
5-(2-methyl-2-propylhexyl)-1H-imidazole
CID 139423200
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
hydroxy-[4-(1H-imidazol-5-yl)-2-methylbutan-2-yl]-dimethylsilane
CID 71167987

Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium?
The IUPAC name of [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium (CID 23403341) is [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium.
What is the SMILES notation for [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium?
The canonical SMILES for [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium is CC(=O)C(C)([NH3+])Cc1cnc[nH]1.
What is the InChIKey of [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium?
The InChIKey is MVQLKFFMVNPDQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3O/c1-6(12)8(2,9)3-7-4-10-5-11-7/h4-5H,3,9H2,1-2H3,(H,10,11)/p+1.
What are the key properties of [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium?
[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium has a molecular weight of 168.22 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium is sourced from PubChem (CID 23403341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).