2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile

C13H6Cl2N2O3 — CID 514836

IUPAC2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2N2O3/c14-10-2-1-3-12(13(10)15)20-11-5-4-9(17(18)19)6-8(11)7-16/h1-6H
InChIKeyCTZJIIVUFUCHOY-UHFFFAOYSA-N
MW309.11 g/mol
LogP4.57
Rot. Bonds3

About 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile

2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile (PubChem CID 514836) has the molecular formula C13H6Cl2N2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
PubChem CID514836
Molecular FormulaC13H6Cl2N2O3
Molecular Weight309.11 g/mol
Exact Mass307.98
IUPAC Name2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2N2O3/c14-10-2-1-3-12(13(10)15)20-11-5-4-9(17(18)19)6-8(11)7-16/h1-6H
InChIKeyCTZJIIVUFUCHOY-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'}

Analyze 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile 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

2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
[2-chloro-6-(2-chloro-5-nitrophenoxy)phenyl]methanol
CID 63992960

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile (CID 514836) is 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile?
The InChIKey is CTZJIIVUFUCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O3/c14-10-2-1-3-12(13(10)15)20-11-5-4-9(17(18)19)6-8(11)7-16/h1-6H.
What are the key properties of 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile?
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile 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 2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 514836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).