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

C13H7BrN2O3 — CID 107277002

IUPAC2-bromo-4-(3-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C13H7BrN2O3/c14-13-7-12(5-4-9(13)8-15)19-11-3-1-2-10(6-11)16(17)18/h1-7H
InChIKeyOZXZILULOCOORP-UHFFFAOYSA-N
MW319.11 g/mol
LogP4.02
Rot. Bonds3

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

2-bromo-4-(3-nitrophenoxy)benzonitrile (PubChem CID 107277002) has the molecular formula C13H7BrN2O3 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-bromo-4-(3-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-nitrophenoxy)benzonitrile
PubChem CID107277002
Molecular FormulaC13H7BrN2O3
Molecular Weight319.11 g/mol
Exact Mass317.96
IUPAC Name2-bromo-4-(3-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C13H7BrN2O3/c14-13-7-12(5-4-9(13)8-15)19-11-3-1-2-10(6-11)16(17)18/h1-7H
InChIKeyOZXZILULOCOORP-UHFFFAOYSA-N
XLogP4.02
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 54.02
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

3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
CID 107277045
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(4-nitrophenoxy)benzoate
CID 3680439
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
2-fluoro-4-(3-fluoro-5-nitrophenoxy)benzonitrile
CID 80752891
2-bromo-4-(3-nitrophenoxy)pyrimidine
CID 133055918

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-nitrophenoxy)benzonitrile?
The IUPAC name of 2-bromo-4-(3-nitrophenoxy)benzonitrile (CID 107277002) is 2-bromo-4-(3-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-bromo-4-(3-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-nitrophenoxy)benzonitrile?
The InChIKey is OZXZILULOCOORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3/c14-13-7-12(5-4-9(13)8-15)19-11-3-1-2-10(6-11)16(17)18/h1-7H.
What are the key properties of 2-bromo-4-(3-nitrophenoxy)benzonitrile?
2-bromo-4-(3-nitrophenoxy)benzonitrile has a molecular weight of 319.11 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-nitrophenoxy)benzonitrile is sourced from PubChem (CID 107277002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).