2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile

C13H6BrClN2O3 — CID 103010062

IUPAC2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H6BrClN2O3/c14-11-3-2-10(17(18)19)6-13(11)20-12-4-1-9(15)5-8(12)7-16/h1-6H
InChIKeyDUXSTJQJEJPDPD-UHFFFAOYSA-N
MW353.56 g/mol
LogP4.67
Rot. Bonds3

About 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile

2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile (PubChem CID 103010062) has the molecular formula C13H6BrClN2O3 and a molecular weight of 353.56 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
PubChem CID103010062
Molecular FormulaC13H6BrClN2O3
Molecular Weight353.56 g/mol
Exact Mass351.93
IUPAC Name2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H6BrClN2O3/c14-11-3-2-10(17(18)19)6-13(11)20-12-4-1-9(15)5-8(12)7-16/h1-6H
InChIKeyDUXSTJQJEJPDPD-UHFFFAOYSA-N
XLogP4.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 54.67
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

5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
1-bromo-2-[2-(bromomethyl)-5-chlorophenoxy]-4-nitrobenzene
CID 107089374
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
5-chloro-2-(2,4-dibromophenoxy)benzonitrile
CID 64719976
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile (CID 103010062) is 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile?
The InChIKey is DUXSTJQJEJPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN2O3/c14-11-3-2-10(17(18)19)6-13(11)20-12-4-1-9(15)5-8(12)7-16/h1-6H.
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile?
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile has a molecular weight of 353.56 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile is sourced from PubChem (CID 103010062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).