3-methyl-1-oxidopyridin-1-ium-2-carbonitrile

C7H6N2O — CID 45079822

IUPAC3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
SMILESCc1ccc[n+]([O-])c1C#N
InChIInChI=1S/C7H6N2O/c1-6-3-2-4-9(10)7(6)5-8/h2-4H,1H3
InChIKeyOTXYVTPSEMLVLS-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.50
Rot. Bonds

About 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile

3-methyl-1-oxidopyridin-1-ium-2-carbonitrile (PubChem CID 45079822) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
PubChem CID45079822
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
SMILESCc1ccc[n+]([O-])c1C#N
InChIInChI=1S/C7H6N2O/c1-6-3-2-4-9(10)7(6)5-8/h2-4H,1H3
InChIKeyOTXYVTPSEMLVLS-UHFFFAOYSA-N
XLogP0.50
TPSA50.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile?
The IUPAC name of 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile (CID 45079822) is 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile?
The canonical SMILES for 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile is Cc1ccc[n+]([O-])c1C#N.
What is the InChIKey of 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile?
The InChIKey is OTXYVTPSEMLVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-6-3-2-4-9(10)7(6)5-8/h2-4H,1H3.
What are the key properties of 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile?
3-methyl-1-oxidopyridin-1-ium-2-carbonitrile has a molecular weight of 134.14 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxidopyridin-1-ium-2-carbonitrile is sourced from PubChem (CID 45079822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).