4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile

C13H6Cl2N2O3 — CID 63093764

IUPAC4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6Cl2N2O3/c14-9-2-1-8(7-16)13(5-9)20-10-3-4-12(17(18)19)11(15)6-10/h1-6H
InChIKeyBIJIKGHKJARRAO-UHFFFAOYSA-N
MW309.11 g/mol
LogP4.57
Rot. Bonds3

About 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile

4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile (PubChem CID 63093764) has the molecular formula C13H6Cl2N2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
PubChem CID63093764
Molecular FormulaC13H6Cl2N2O3
Molecular Weight309.11 g/mol
Exact Mass307.98
IUPAC Name4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6Cl2N2O3/c14-9-2-1-8(7-16)13(5-9)20-10-3-4-12(17(18)19)11(15)6-10/h1-6H
InChIKeyBIJIKGHKJARRAO-UHFFFAOYSA-N
XLogP4.57
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
4-(5-chloro-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55156102
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
2-chloro-4-[(5-chloro-2-nitrophenyl)methoxy]benzonitrile
CID 102724066
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile (CID 63093764) is 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile is N#Cc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile?
The InChIKey is BIJIKGHKJARRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O3/c14-9-2-1-8(7-16)13(5-9)20-10-3-4-12(17(18)19)11(15)6-10/h1-6H.
What are the key properties of 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile?
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile has a molecular weight of 309.11 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 63093764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).