1-tert-butylpyridin-1-ium-2-carbonitrile

C10H13N2+ — CID 155615137

IUPAC1-tert-butylpyridin-1-ium-2-carbonitrile
SMILESCC(C)(C)[n+]1ccccc1C#N
InChIInChI=1S/C10H13N2/c1-10(2,3)12-7-5-4-6-9(12)8-11/h4-7H,1-3H3/q+1
InChIKeyIKIQLJSMLDKHSZ-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.60
Rot. Bonds

About 1-tert-butylpyridin-1-ium-2-carbonitrile

1-tert-butylpyridin-1-ium-2-carbonitrile (PubChem CID 155615137) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 1-tert-butylpyridin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-tert-butylpyridin-1-ium-2-carbonitrile
PubChem CID155615137
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name1-tert-butylpyridin-1-ium-2-carbonitrile
SMILESCC(C)(C)[n+]1ccccc1C#N
InChIInChI=1S/C10H13N2/c1-10(2,3)12-7-5-4-6-9(12)8-11/h4-7H,1-3H3/q+1
InChIKeyIKIQLJSMLDKHSZ-UHFFFAOYSA-N
XLogP1.60
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile
CID 86205801
1-(1-tert-butylpyridin-1-ium-2-yl)azepine
CID 155615491
1-tert-butyl-2-propan-2-ylpyridin-1-ium
CID 155615445
bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate
CID 139655453
1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate
CID 87094273
1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile
CID 16705534
1-tert-butyl-2-cyclohexylpyridin-1-ium
CID 155615499
1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane
CID 158514137
2-(tert-butylsulfamoylamino)benzonitrile
CID 114807626
2-methyl-2-phenyldiazenylpropanedinitrile
CID 23618089
2-(2-chlorophenyl)sulfanyl-2-methylpropanenitrile
CID 66155246
2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyridin-1-ium-2-carbonitrile?
The IUPAC name of 1-tert-butylpyridin-1-ium-2-carbonitrile (CID 155615137) is 1-tert-butylpyridin-1-ium-2-carbonitrile.
What is the SMILES notation for 1-tert-butylpyridin-1-ium-2-carbonitrile?
The canonical SMILES for 1-tert-butylpyridin-1-ium-2-carbonitrile is CC(C)(C)[n+]1ccccc1C#N.
What is the InChIKey of 1-tert-butylpyridin-1-ium-2-carbonitrile?
The InChIKey is IKIQLJSMLDKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-10(2,3)12-7-5-4-6-9(12)8-11/h4-7H,1-3H3/q+1.
What are the key properties of 1-tert-butylpyridin-1-ium-2-carbonitrile?
1-tert-butylpyridin-1-ium-2-carbonitrile has a molecular weight of 161.23 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyridin-1-ium-2-carbonitrile is sourced from PubChem (CID 155615137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).