bis(1-methylimidazol-1-ium-1-yl)methanone

C9H12N4O+2 — CID 19709930

IUPACbis(1-methylimidazol-1-ium-1-yl)methanone
SMILESC[N+]1(C(=O)[N+]2(C)C=CN=C2)C=CN=C1
InChIInChI=1S/C9H12N4O/c1-12(5-3-10-7-12)9(14)13(2)6-4-11-8-13/h3-8H,1-2H3/q+2
InChIKeyLLUSQFUZTSHPNT-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.03
Rot. Bonds

About bis(1-methylimidazol-1-ium-1-yl)methanone

bis(1-methylimidazol-1-ium-1-yl)methanone (PubChem CID 19709930) has the molecular formula C9H12N4O+2 and a molecular weight of 192.22 g/mol. Its IUPAC name is bis(1-methylimidazol-1-ium-1-yl)methanone.

Molecular Properties

Compound Namebis(1-methylimidazol-1-ium-1-yl)methanone
PubChem CID19709930
Molecular FormulaC9H12N4O+2
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Namebis(1-methylimidazol-1-ium-1-yl)methanone
SMILESC[N+]1(C(=O)[N+]2(C)C=CN=C2)C=CN=C1
InChIInChI=1S/C9H12N4O/c1-12(5-3-10-7-12)9(14)13(2)6-4-11-8-13/h3-8H,1-2H3/q+2
InChIKeyLLUSQFUZTSHPNT-UHFFFAOYSA-N
XLogP1.03
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
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 bis(1-methylimidazol-1-ium-1-yl)methanone?
The IUPAC name of bis(1-methylimidazol-1-ium-1-yl)methanone (CID 19709930) is bis(1-methylimidazol-1-ium-1-yl)methanone.
What is the SMILES notation for bis(1-methylimidazol-1-ium-1-yl)methanone?
The canonical SMILES for bis(1-methylimidazol-1-ium-1-yl)methanone is C[N+]1(C(=O)[N+]2(C)C=CN=C2)C=CN=C1.
What is the InChIKey of bis(1-methylimidazol-1-ium-1-yl)methanone?
The InChIKey is LLUSQFUZTSHPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-12(5-3-10-7-12)9(14)13(2)6-4-11-8-13/h3-8H,1-2H3/q+2.
What are the key properties of bis(1-methylimidazol-1-ium-1-yl)methanone?
bis(1-methylimidazol-1-ium-1-yl)methanone has a molecular weight of 192.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylimidazol-1-ium-1-yl)methanone is sourced from PubChem (CID 19709930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).