1-oxidoquinolin-1-ium-2-carbonitrile

C10H6N2O — CID 592994

IUPAC1-oxidoquinolin-1-ium-2-carbonitrile
SMILESN#Cc1ccc2ccccc2[n+]1[O-]
InChIInChI=1S/C10H6N2O/c11-7-9-6-5-8-3-1-2-4-10(8)12(9)13/h1-6H
InChIKeyYJBFQJVBKTVFOW-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.34
Rot. Bonds

About 1-oxidoquinolin-1-ium-2-carbonitrile

1-oxidoquinolin-1-ium-2-carbonitrile (PubChem CID 592994) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-oxidoquinolin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-oxidoquinolin-1-ium-2-carbonitrile
PubChem CID592994
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name1-oxidoquinolin-1-ium-2-carbonitrile
SMILESN#Cc1ccc2ccccc2[n+]1[O-]
InChIInChI=1S/C10H6N2O/c11-7-9-6-5-8-3-1-2-4-10(8)12(9)13/h1-6H
InChIKeyYJBFQJVBKTVFOW-UHFFFAOYSA-N
XLogP1.34
TPSA50.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 1-oxidoquinolin-1-ium-2-carbonitrile?
The IUPAC name of 1-oxidoquinolin-1-ium-2-carbonitrile (CID 592994) is 1-oxidoquinolin-1-ium-2-carbonitrile.
What is the SMILES notation for 1-oxidoquinolin-1-ium-2-carbonitrile?
The canonical SMILES for 1-oxidoquinolin-1-ium-2-carbonitrile is N#Cc1ccc2ccccc2[n+]1[O-].
What is the InChIKey of 1-oxidoquinolin-1-ium-2-carbonitrile?
The InChIKey is YJBFQJVBKTVFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-7-9-6-5-8-3-1-2-4-10(8)12(9)13/h1-6H.
What are the key properties of 1-oxidoquinolin-1-ium-2-carbonitrile?
1-oxidoquinolin-1-ium-2-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidoquinolin-1-ium-2-carbonitrile is sourced from PubChem (CID 592994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).