(3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone

C6H9N2O+ — CID 22910250

IUPAC(3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone
SMILESC[N+]1(C)C=CNC1=C=O
InChIInChI=1S/C6H9N2O/c1-8(2)4-3-7-6(8)5-9/h3-4,7H,1-2H3/q+1
InChIKeyLVKOQGSJYSVOPA-UHFFFAOYSA-N
MW125.15 g/mol
LogP-0.19
Rot. Bonds

About (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone

(3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone (PubChem CID 22910250) has the molecular formula C6H9N2O+ and a molecular weight of 125.15 g/mol. Its IUPAC name is (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone
PubChem CID22910250
Molecular FormulaC6H9N2O+
Molecular Weight125.15 g/mol
Exact Mass125.07
IUPAC Name(3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone
SMILESC[N+]1(C)C=CNC1=C=O
InChIInChI=1S/C6H9N2O/c1-8(2)4-3-7-6(8)5-9/h3-4,7H,1-2H3/q+1
InChIKeyLVKOQGSJYSVOPA-UHFFFAOYSA-N
XLogP-0.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone?
The IUPAC name of (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone (CID 22910250) is (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone.
What is the SMILES notation for (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone?
The canonical SMILES for (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone is C[N+]1(C)C=CNC1=C=O.
What is the InChIKey of (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone?
The InChIKey is LVKOQGSJYSVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O/c1-8(2)4-3-7-6(8)5-9/h3-4,7H,1-2H3/q+1.
What are the key properties of (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone?
(3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone has a molecular weight of 125.15 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1H-imidazol-3-ium-2-ylidene)methanone is sourced from PubChem (CID 22910250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).