2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile

C13H6ClN3O5 — CID 4269103

IUPAC2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H6ClN3O5/c14-11-6-10(17(20)21)2-4-13(11)22-12-3-1-9(16(18)19)5-8(12)7-15/h1-6H
InChIKeyGXXHCYKSAYULGI-UHFFFAOYSA-N
MW319.66 g/mol
LogP3.82
Rot. Bonds4

About 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile

2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile (PubChem CID 4269103) has the molecular formula C13H6ClN3O5 and a molecular weight of 319.66 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
PubChem CID4269103
Molecular FormulaC13H6ClN3O5
Molecular Weight319.66 g/mol
Exact Mass319.00
IUPAC Name2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H6ClN3O5/c14-11-6-10(17(20)21)2-4-13(11)22-12-3-1-9(16(18)19)5-8(12)7-15/h1-6H
InChIKeyGXXHCYKSAYULGI-UHFFFAOYSA-N
XLogP3.82
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.66
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
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-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
CID 21483257
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile (CID 4269103) is 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile?
The InChIKey is GXXHCYKSAYULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3O5/c14-11-6-10(17(20)21)2-4-13(11)22-12-3-1-9(16(18)19)5-8(12)7-15/h1-6H.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile?
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile has a molecular weight of 319.66 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 4269103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).