1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate

C8H10BF4N3 — CID 87094273

IUPAC1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate
SMILESCN(C)[n+]1ccccc1C#N.F[B-](F)(F)F
InChIInChI=1S/C8H10N3.BF4/c1-10(2)11-6-4-3-5-8(11)7-9;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1
InChIKeyFLVDQUUQKJBEJT-UHFFFAOYSA-N
MW234.99 g/mol
LogP1.34
Rot. Bonds1

About 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate

1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate (PubChem CID 87094273) has the molecular formula C8H10BF4N3 and a molecular weight of 234.99 g/mol. Its IUPAC name is 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate.

Molecular Properties

Compound Name1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate
PubChem CID87094273
Molecular FormulaC8H10BF4N3
Molecular Weight234.99 g/mol
Exact Mass235.09
IUPAC Name1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate
SMILESCN(C)[n+]1ccccc1C#N.F[B-](F)(F)F
InChIInChI=1S/C8H10N3.BF4/c1-10(2)11-6-4-3-5-8(11)7-9;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1
InChIKeyFLVDQUUQKJBEJT-UHFFFAOYSA-N
XLogP1.34
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.99
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate?
The IUPAC name of 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate (CID 87094273) is 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate.
What is the SMILES notation for 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate?
The canonical SMILES for 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate is CN(C)[n+]1ccccc1C#N.F[B-](F)(F)F.
What is the InChIKey of 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate?
The InChIKey is FLVDQUUQKJBEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3.BF4/c1-10(2)11-6-4-3-5-8(11)7-9;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1.
What are the key properties of 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate?
1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate has a molecular weight of 234.99 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate is sourced from PubChem (CID 87094273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).