1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide

C9H14N3O2+ — CID 87285635

IUPAC1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide
SMILESCC(=O)C(C)[N+]1(C)C=CN=C1C(N)=O
InChIInChI=1S/C9H13N3O2/c1-6(7(2)13)12(3)5-4-11-9(12)8(10)14/h4-6H,1-3H3,(H-,10,14)/p+1
InChIKeyGWWXZZNNQXKFJY-UHFFFAOYSA-O
MW196.23 g/mol
LogP-0.22
Rot. Bonds3

About 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide

1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide (PubChem CID 87285635) has the molecular formula C9H14N3O2+ and a molecular weight of 196.23 g/mol. Its IUPAC name is 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide
PubChem CID87285635
Molecular FormulaC9H14N3O2+
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide
SMILESCC(=O)C(C)[N+]1(C)C=CN=C1C(N)=O
InChIInChI=1S/C9H13N3O2/c1-6(7(2)13)12(3)5-4-11-9(12)8(10)14/h4-6H,1-3H3,(H-,10,14)/p+1
InChIKeyGWWXZZNNQXKFJY-UHFFFAOYSA-O
XLogP-0.22
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide?
The IUPAC name of 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide (CID 87285635) is 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide.
What is the SMILES notation for 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide?
The canonical SMILES for 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide is CC(=O)C(C)[N+]1(C)C=CN=C1C(N)=O.
What is the InChIKey of 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide?
The InChIKey is GWWXZZNNQXKFJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O2/c1-6(7(2)13)12(3)5-4-11-9(12)8(10)14/h4-6H,1-3H3,(H-,10,14)/p+1.
What are the key properties of 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide?
1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide has a molecular weight of 196.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-oxobutan-2-yl)imidazol-1-ium-2-carboxamide is sourced from PubChem (CID 87285635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).