4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile

C14H6BrN3O3 — CID 115694814

IUPAC4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H6BrN3O3/c15-11-2-4-13(10(6-11)8-17)21-14-3-1-9(7-16)5-12(14)18(19)20/h1-6H
InChIKeyPGJUQGGOCLFRQC-UHFFFAOYSA-N
MW344.12 g/mol
LogP3.89
Rot. Bonds3

About 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile

4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile (PubChem CID 115694814) has the molecular formula C14H6BrN3O3 and a molecular weight of 344.12 g/mol. Its IUPAC name is 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
PubChem CID115694814
Molecular FormulaC14H6BrN3O3
Molecular Weight344.12 g/mol
Exact Mass342.96
IUPAC Name4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H6BrN3O3/c15-11-2-4-13(10(6-11)8-17)21-14-3-1-9(7-16)5-12(14)18(19)20/h1-6H
InChIKeyPGJUQGGOCLFRQC-UHFFFAOYSA-N
XLogP3.89
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)benzonitrile
CID 107499723
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile (CID 115694814) is 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(Br)cc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile?
The InChIKey is PGJUQGGOCLFRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrN3O3/c15-11-2-4-13(10(6-11)8-17)21-14-3-1-9(7-16)5-12(14)18(19)20/h1-6H.
What are the key properties of 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile?
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile has a molecular weight of 344.12 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 115694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).