4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile

C12H6ClN3O3 — CID 59849857

IUPAC4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ncc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H6ClN3O3/c13-9-5-11(16(17)18)12(15-7-9)19-10-3-1-8(6-14)2-4-10/h1-5,7H
InChIKeySFKPCSDYOPSZHF-UHFFFAOYSA-N
MW275.65 g/mol
LogP3.31
Rot. Bonds3

About 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile

4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile (PubChem CID 59849857) has the molecular formula C12H6ClN3O3 and a molecular weight of 275.65 g/mol. Its IUPAC name is 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile
PubChem CID59849857
Molecular FormulaC12H6ClN3O3
Molecular Weight275.65 g/mol
Exact Mass275.01
IUPAC Name4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ncc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H6ClN3O3/c13-9-5-11(16(17)18)12(15-7-9)19-10-3-1-8(6-14)2-4-10/h1-5,7H
InChIKeySFKPCSDYOPSZHF-UHFFFAOYSA-N
XLogP3.31
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-3-fluoro-2-(4-nitrophenoxy)pyridine
CID 79728734
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
CID 139780055
5-bromo-3-nitro-2-(4-nitrophenoxy)pyridine
CID 61372882
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
4-[(5-bromo-3-chloro-2-pyridinyl)oxy]benzonitrile
CID 103583574
3-[(5-chloro-3-nitro-2-pyridinyl)oxy]pyridazine
CID 59849927
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile (CID 59849857) is 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile is N#Cc1ccc(Oc2ncc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile?
The InChIKey is SFKPCSDYOPSZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O3/c13-9-5-11(16(17)18)12(15-7-9)19-10-3-1-8(6-14)2-4-10/h1-5,7H.
What are the key properties of 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile?
4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile has a molecular weight of 275.65 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 59849857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).