3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile

C12H8ClN3O — CID 114070670

IUPAC3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(N)cc(Cl)n2)c1
InChIInChI=1S/C12H8ClN3O/c13-11-5-9(15)6-12(16-11)17-10-3-1-2-8(4-10)7-14/h1-6H,(H2,15,16)
InChIKeyRPGXEDUMFUDIPS-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.98
Rot. Bonds2

About 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile

3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile (PubChem CID 114070670) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
PubChem CID114070670
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(N)cc(Cl)n2)c1
InChIInChI=1S/C12H8ClN3O/c13-11-5-9(15)6-12(16-11)17-10-3-1-2-8(4-10)7-14/h1-6H,(H2,15,16)
InChIKeyRPGXEDUMFUDIPS-UHFFFAOYSA-N
XLogP2.98
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile (CID 114070670) is 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile is N#Cc1cccc(Oc2cc(N)cc(Cl)n2)c1.
What is the InChIKey of 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile?
The InChIKey is RPGXEDUMFUDIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-11-5-9(15)6-12(16-11)17-10-3-1-2-8(4-10)7-14/h1-6H,(H2,15,16).
What are the key properties of 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile?
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 114070670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).