3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile

C13H10N2O — CID 140767052

IUPAC3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile
SMILESCc1ccc[n+]([O-])c1-c1cccc(C#N)c1
InChIInChI=1S/C13H10N2O/c1-10-4-3-7-15(16)13(10)12-6-2-5-11(8-12)9-14/h2-8H,1H3
InChIKeyWUMGGXAKNJSNTQ-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.17
Rot. Bonds1

About 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile

3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile (PubChem CID 140767052) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile
PubChem CID140767052
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile
SMILESCc1ccc[n+]([O-])c1-c1cccc(C#N)c1
InChIInChI=1S/C13H10N2O/c1-10-4-3-7-15(16)13(10)12-6-2-5-11(8-12)9-14/h2-8H,1H3
InChIKeyWUMGGXAKNJSNTQ-UHFFFAOYSA-N
XLogP2.17
TPSA50.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 156559237
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3-(3-hydroxy-4-methylphenyl)benzonitrile
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3-(5-methylfuran-2-yl)benzonitrile
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3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
3-[3,5-bis(4,5-dimethylcarbazol-9-yl)-4-pyridinyl]benzonitrile
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CID 11243141

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile?
The IUPAC name of 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile (CID 140767052) is 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile.
What is the SMILES notation for 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile?
The canonical SMILES for 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile is Cc1ccc[n+]([O-])c1-c1cccc(C#N)c1.
What is the InChIKey of 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile?
The InChIKey is WUMGGXAKNJSNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-10-4-3-7-15(16)13(10)12-6-2-5-11(8-12)9-14/h2-8H,1H3.
What are the key properties of 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile?
3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile is sourced from PubChem (CID 140767052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).