2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile

C13H6BrClN2O3 — CID 114881660

IUPAC2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1c(Br)cccc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6BrClN2O3/c14-10-2-1-3-13(9(10)7-16)20-8-4-5-12(17(18)19)11(15)6-8/h1-6H
InChIKeyWOXZOAOXFDLOAE-UHFFFAOYSA-N
MW353.56 g/mol
LogP4.67
Rot. Bonds3

About 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile

2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile (PubChem CID 114881660) has the molecular formula C13H6BrClN2O3 and a molecular weight of 353.56 g/mol. Its IUPAC name is 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
PubChem CID114881660
Molecular FormulaC13H6BrClN2O3
Molecular Weight353.56 g/mol
Exact Mass351.93
IUPAC Name2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
SMILESN#Cc1c(Br)cccc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6BrClN2O3/c14-10-2-1-3-13(9(10)7-16)20-8-4-5-12(17(18)19)11(15)6-8/h1-6H
InChIKeyWOXZOAOXFDLOAE-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

2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
CID 114881658
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile (CID 114881660) is 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile is N#Cc1c(Br)cccc1Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile?
The InChIKey is WOXZOAOXFDLOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN2O3/c14-10-2-1-3-13(9(10)7-16)20-8-4-5-12(17(18)19)11(15)6-8/h1-6H.
What are the key properties of 2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile?
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile 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-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114881660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).