4-(5-chloro-2,4-dinitrophenoxy)benzonitrile

C13H6ClN3O5 — CID 70695379

IUPAC4-(5-chloro-2,4-dinitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H6ClN3O5/c14-10-5-13(12(17(20)21)6-11(10)16(18)19)22-9-3-1-8(7-15)2-4-9/h1-6H
InChIKeyYECHOSRSUGXSNF-UHFFFAOYSA-N
MW319.66 g/mol
LogP3.82
Rot. Bonds4

About 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile

4-(5-chloro-2,4-dinitrophenoxy)benzonitrile (PubChem CID 70695379) has the molecular formula C13H6ClN3O5 and a molecular weight of 319.66 g/mol. Its IUPAC name is 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-2,4-dinitrophenoxy)benzonitrile
PubChem CID70695379
Molecular FormulaC13H6ClN3O5
Molecular Weight319.66 g/mol
Exact Mass319.00
IUPAC Name4-(5-chloro-2,4-dinitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H6ClN3O5/c14-10-5-13(12(17(20)21)6-11(10)16(18)19)22-9-3-1-8(7-15)2-4-9/h1-6H
InChIKeyYECHOSRSUGXSNF-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

Benzonitrile, 2-(3-chlorophenoxy)-5-nitro-
CID 514839
1-(4-Methylphenoxy)-2,4-dinitrobenzene
CID 346113
4-(4-Chlorophenoxy)-3-nitrobenzonitrile
CID 2743436
1-(4-Chlorophenoxy)-2,4-dinitrobenzene
CID 236782
4-(2-Chlorophenoxy)-3-nitrobenzonitrile
CID 2743549
4-(2,4-Dinitrophenoxy)benzonitrile
CID 12171945
2-Chloro-nitro-4(p-tolyloxy)benzene
CID 21025763
2-Chloro-3,5-dinitro-4-phenoxy-1-(trifluoromethyl)benzene
CID 20357616
4-Chloro-2-(4-chlorophenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 20357617
4-Chloro-2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 20357620
4-Chloro-2-(3-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 20357621
4-Chloro-2-(4-fluorophenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 20357623

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile?
The IUPAC name of 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile (CID 70695379) is 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile.
What is the SMILES notation for 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile?
The canonical SMILES for 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile is N#Cc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile?
The InChIKey is YECHOSRSUGXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3O5/c14-10-5-13(12(17(20)21)6-11(10)16(18)19)22-9-3-1-8(7-15)2-4-9/h1-6H.
What are the key properties of 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile?
4-(5-chloro-2,4-dinitrophenoxy)benzonitrile 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 4-(5-chloro-2,4-dinitrophenoxy)benzonitrile is sourced from PubChem (CID 70695379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).