5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile

C13H5Cl3N2O3 — CID 2686879

IUPAC5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H5Cl3N2O3/c14-9-4-11(16)13(5-10(9)15)21-12-2-1-8(18(19)20)3-7(12)6-17/h1-5H
InChIKeyVLYRTSGRMREFNN-UHFFFAOYSA-N
MW343.55 g/mol
LogP5.22
Rot. Bonds3

About 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile

5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile (PubChem CID 2686879) has the molecular formula C13H5Cl3N2O3 and a molecular weight of 343.55 g/mol. Its IUPAC name is 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
PubChem CID2686879
Molecular FormulaC13H5Cl3N2O3
Molecular Weight343.55 g/mol
Exact Mass341.94
IUPAC Name5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H5Cl3N2O3/c14-9-4-11(16)13(5-10(9)15)21-12-2-1-8(18(19)20)3-7(12)6-17/h1-5H
InChIKeyVLYRTSGRMREFNN-UHFFFAOYSA-N
XLogP5.22
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile?
The IUPAC name of 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile (CID 2686879) is 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile.
What is the SMILES notation for 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile?
The canonical SMILES for 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile?
The InChIKey is VLYRTSGRMREFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3N2O3/c14-9-4-11(16)13(5-10(9)15)21-12-2-1-8(18(19)20)3-7(12)6-17/h1-5H.
What are the key properties of 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile?
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile has a molecular weight of 343.55 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile is sourced from PubChem (CID 2686879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).