2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile

C13H9ClFN3O — CID 86280857

IUPAC2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C13H9ClFN3O/c14-10-7-9(4-5-11(10)15)17-12(8-16)13-3-1-2-6-18(13)19/h1-7,12,17H
InChIKeyAHNQCRVPXLRDTR-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.79
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile

2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile (PubChem CID 86280857) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile
PubChem CID86280857
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C13H9ClFN3O/c14-10-7-9(4-5-11(10)15)17-12(8-16)13-3-1-2-6-18(13)19/h1-7,12,17H
InChIKeyAHNQCRVPXLRDTR-UHFFFAOYSA-N
XLogP2.79
TPSA62.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile (CID 86280857) is 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)c1cccc[n+]1[O-].
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile?
The InChIKey is AHNQCRVPXLRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-10-7-9(4-5-11(10)15)17-12(8-16)13-3-1-2-6-18(13)19/h1-7,12,17H.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile has a molecular weight of 277.69 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile is sourced from PubChem (CID 86280857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).