3-(2-amino-3-bromophenoxy)benzonitrile

C13H9BrN2O — CID 170702744

IUPAC3-(2-amino-3-bromophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cccc(Br)c2N)c1
InChIInChI=1S/C13H9BrN2O/c14-11-5-2-6-12(13(11)16)17-10-4-1-3-9(7-10)8-15/h1-7H,16H2
InChIKeyUKQSFUVYTZLWJG-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.70
Rot. Bonds2

About 3-(2-amino-3-bromophenoxy)benzonitrile

3-(2-amino-3-bromophenoxy)benzonitrile (PubChem CID 170702744) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-(2-amino-3-bromophenoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-3-bromophenoxy)benzonitrile
PubChem CID170702744
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name3-(2-amino-3-bromophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cccc(Br)c2N)c1
InChIInChI=1S/C13H9BrN2O/c14-11-5-2-6-12(13(11)16)17-10-4-1-3-9(7-10)8-15/h1-7H,16H2
InChIKeyUKQSFUVYTZLWJG-UHFFFAOYSA-N
XLogP3.70
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(3-cyanophenoxy)benzamide
CID 113333275
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-(2-amino-5-bromopyrimidin-4-yl)oxybenzonitrile
CID 80863504
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
3-(2-formylphenoxy)benzonitrile
CID 28603906
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile
CID 66102313
5-bromo-2-(3-cyanophenoxy)benzoic acid
CID 114061355
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-bromophenoxy)benzonitrile?
The IUPAC name of 3-(2-amino-3-bromophenoxy)benzonitrile (CID 170702744) is 3-(2-amino-3-bromophenoxy)benzonitrile.
What is the SMILES notation for 3-(2-amino-3-bromophenoxy)benzonitrile?
The canonical SMILES for 3-(2-amino-3-bromophenoxy)benzonitrile is N#Cc1cccc(Oc2cccc(Br)c2N)c1.
What is the InChIKey of 3-(2-amino-3-bromophenoxy)benzonitrile?
The InChIKey is UKQSFUVYTZLWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c14-11-5-2-6-12(13(11)16)17-10-4-1-3-9(7-10)8-15/h1-7H,16H2.
What are the key properties of 3-(2-amino-3-bromophenoxy)benzonitrile?
3-(2-amino-3-bromophenoxy)benzonitrile has a molecular weight of 289.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-bromophenoxy)benzonitrile is sourced from PubChem (CID 170702744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).