bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone

C9H12N4O+2 — CID 57016296

IUPACbis(3-methyl-1H-imidazol-3-ium-2-yl)methanone
SMILESC[n+]1cc[nH]c1C(=O)c1[nH]cc[n+]1C
InChIInChI=1S/C9H10N4O/c1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2/h3-6H,1-2H3/p+2
InChIKeyBBDFYGQFWQRHFH-UHFFFAOYSA-P
MW192.22 g/mol
LogP-0.78
Rot. Bonds2

About bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone

bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone (PubChem CID 57016296) has the molecular formula C9H12N4O+2 and a molecular weight of 192.22 g/mol. Its IUPAC name is bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone.

Molecular Properties

Compound Namebis(3-methyl-1H-imidazol-3-ium-2-yl)methanone
PubChem CID57016296
Molecular FormulaC9H12N4O+2
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Namebis(3-methyl-1H-imidazol-3-ium-2-yl)methanone
SMILESC[n+]1cc[nH]c1C(=O)c1[nH]cc[n+]1C
InChIInChI=1S/C9H10N4O/c1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2/h3-6H,1-2H3/p+2
InChIKeyBBDFYGQFWQRHFH-UHFFFAOYSA-P
XLogP-0.78
TPSA56.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone?
The IUPAC name of bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone (CID 57016296) is bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone.
What is the SMILES notation for bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone?
The canonical SMILES for bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone is C[n+]1cc[nH]c1C(=O)c1[nH]cc[n+]1C.
What is the InChIKey of bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone?
The InChIKey is BBDFYGQFWQRHFH-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H10N4O/c1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2/h3-6H,1-2H3/p+2.
What are the key properties of bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone?
bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone has a molecular weight of 192.22 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone is sourced from PubChem (CID 57016296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).