4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile

C7H6N2O2 — CID 45079694

IUPAC4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCOc1cc[n+]([O-])cc1C#N
InChIInChI=1S/C7H6N2O2/c1-11-7-2-3-9(10)5-6(7)4-8/h2-3,5H,1H3
InChIKeyIDAACFCNBDEIOQ-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.20
Rot. Bonds1

About 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile

4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 45079694) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID45079694
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCOc1cc[n+]([O-])cc1C#N
InChIInChI=1S/C7H6N2O2/c1-11-7-2-3-9(10)5-6(7)4-8/h2-3,5H,1H3
InChIKeyIDAACFCNBDEIOQ-UHFFFAOYSA-N
XLogP0.20
TPSA59.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile (CID 45079694) is 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile is COc1cc[n+]([O-])cc1C#N.
What is the InChIKey of 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is IDAACFCNBDEIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-11-7-2-3-9(10)5-6(7)4-8/h2-3,5H,1H3.
What are the key properties of 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile?
4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 150.14 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 45079694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).