4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile

C13H8ClN3O3 — CID 63884238

IUPAC4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2ccc(Cl)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C13H8ClN3O3/c14-10-1-2-13(12(6-10)17(18)19)20-8-9-3-4-16-11(5-9)7-15/h1-6H,8H2
InChIKeyGSIQDKUAYQKNPZ-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.09
Rot. Bonds4

About 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile

4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 63884238) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID63884238
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2ccc(Cl)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C13H8ClN3O3/c14-10-1-2-13(12(6-10)17(18)19)20-8-9-3-4-16-11(5-9)7-15/h1-6H,8H2
InChIKeyGSIQDKUAYQKNPZ-UHFFFAOYSA-N
XLogP3.09
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.09
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'}

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Related Compounds

4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884634
4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63885407
4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
CID 63881772
2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545722
4-(5-chloro-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55156102
4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
CID 65429777
4-chloro-1-[(3-fluorophenyl)methoxy]-2-nitrobenzene
CID 52891645
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
4-[(2,3-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 63884434
4-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carbonitrile
CID 63882145

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile (CID 63884238) is 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1cc(COc2ccc(Cl)cc2[N+](=O)[O-])ccn1.
What is the InChIKey of 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is GSIQDKUAYQKNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-10-1-2-13(12(6-10)17(18)19)20-8-9-3-4-16-11(5-9)7-15/h1-6H,8H2.
What are the key properties of 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 289.68 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63884238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).