2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride

C12H16FN5 — CID 157479592

IUPAC2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
SMILESCNc1ccccc1/N=N/c1n(C)cc[n+]1C.[F-]
InChIInChI=1S/C12H15N5.FH/c1-13-10-6-4-5-7-11(10)14-15-12-16(2)8-9-17(12)3;/h4-9H,1-3H3;1H
InChIKeyBVZVOLNETMPCNT-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.69
Rot. Bonds3

About 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride

2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride (PubChem CID 157479592) has the molecular formula C12H16FN5 and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride.

Molecular Properties

Compound Name2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
PubChem CID157479592
Molecular FormulaC12H16FN5
Molecular Weight249.29 g/mol
Exact Mass249.14
IUPAC Name2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
SMILESCNc1ccccc1/N=N/c1n(C)cc[n+]1C.[F-]
InChIInChI=1S/C12H15N5.FH/c1-13-10-6-4-5-7-11(10)14-15-12-16(2)8-9-17(12)3;/h4-9H,1-3H3;1H
InChIKeyBVZVOLNETMPCNT-UHFFFAOYSA-N
XLogP-0.69
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride?
The IUPAC name of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride (CID 157479592) is 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride.
What is the SMILES notation for 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride?
The canonical SMILES for 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride is CNc1ccccc1/N=N/c1n(C)cc[n+]1C.[F-].
What is the InChIKey of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride?
The InChIKey is BVZVOLNETMPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5.FH/c1-13-10-6-4-5-7-11(10)14-15-12-16(2)8-9-17(12)3;/h4-9H,1-3H3;1H.
What are the key properties of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride?
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride has a molecular weight of 249.29 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride is sourced from PubChem (CID 157479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).