2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile

C13H6BrFN2O3 — CID 107534343

IUPAC2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(F)c1Br
InChIInChI=1S/C13H6BrFN2O3/c14-12-8(7-16)1-6-11(13(12)15)20-10-4-2-9(3-5-10)17(18)19/h1-6H
InChIKeyRLKVOVXQNWDWQK-UHFFFAOYSA-N
MW337.10 g/mol
LogP4.16
Rot. Bonds3

About 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile

2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile (PubChem CID 107534343) has the molecular formula C13H6BrFN2O3 and a molecular weight of 337.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
PubChem CID107534343
Molecular FormulaC13H6BrFN2O3
Molecular Weight337.10 g/mol
Exact Mass335.95
IUPAC Name2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(F)c1Br
InChIInChI=1S/C13H6BrFN2O3/c14-12-8(7-16)1-6-11(13(12)15)20-10-4-2-9(3-5-10)17(18)19/h1-6H
InChIKeyRLKVOVXQNWDWQK-UHFFFAOYSA-N
XLogP4.16
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 54.16
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'}

Analyze 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile 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

2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 107534253
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile (CID 107534343) is 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile?
The InChIKey is RLKVOVXQNWDWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN2O3/c14-12-8(7-16)1-6-11(13(12)15)20-10-4-2-9(3-5-10)17(18)19/h1-6H.
What are the key properties of 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile?
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile has a molecular weight of 337.10 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 107534343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).