3-(3-bromophenoxy)-2-nitrobenzonitrile

C13H7BrN2O3 — CID 113444903

IUPAC3-(3-bromophenoxy)-2-nitrobenzonitrile
SMILESN#Cc1cccc(Oc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H7BrN2O3/c14-10-4-2-5-11(7-10)19-12-6-1-3-9(8-15)13(12)16(17)18/h1-7H
InChIKeyFKNOGFQULPYVGG-UHFFFAOYSA-N
MW319.11 g/mol
LogP4.02
Rot. Bonds3

About 3-(3-bromophenoxy)-2-nitrobenzonitrile

3-(3-bromophenoxy)-2-nitrobenzonitrile (PubChem CID 113444903) has the molecular formula C13H7BrN2O3 and a molecular weight of 319.11 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3-bromophenoxy)-2-nitrobenzonitrile
PubChem CID113444903
Molecular FormulaC13H7BrN2O3
Molecular Weight319.11 g/mol
Exact Mass317.96
IUPAC Name3-(3-bromophenoxy)-2-nitrobenzonitrile
SMILESN#Cc1cccc(Oc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H7BrN2O3/c14-10-4-2-5-11(7-10)19-12-6-1-3-9(8-15)13(12)16(17)18/h1-7H
InChIKeyFKNOGFQULPYVGG-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-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
CID 104717483
2-(3-bromophenoxy)benzonitrile
CID 28602353
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
2-(3-cyano-2-nitrophenoxy)benzoic acid
CID 104720137
2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
CID 107087113
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55155911
3-(3-aminopropoxy)-2-nitrobenzonitrile
CID 104720182
3-(2-nitrophenoxy)benzonitrile
CID 9194888
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-2-nitrobenzonitrile?
The IUPAC name of 3-(3-bromophenoxy)-2-nitrobenzonitrile (CID 113444903) is 3-(3-bromophenoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(3-bromophenoxy)-2-nitrobenzonitrile?
The canonical SMILES for 3-(3-bromophenoxy)-2-nitrobenzonitrile is N#Cc1cccc(Oc2cccc(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-bromophenoxy)-2-nitrobenzonitrile?
The InChIKey is FKNOGFQULPYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3/c14-10-4-2-5-11(7-10)19-12-6-1-3-9(8-15)13(12)16(17)18/h1-7H.
What are the key properties of 3-(3-bromophenoxy)-2-nitrobenzonitrile?
3-(3-bromophenoxy)-2-nitrobenzonitrile 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 3-(3-bromophenoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 113444903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).