3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile

C14H8BrN3O — CID 107280443

IUPAC3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C#N)c(Br)c2)c(N)c1
InChIInChI=1S/C14H8BrN3O/c15-12-6-11(3-2-10(12)8-17)19-14-4-1-9(7-16)5-13(14)18/h1-6H,18H2
InChIKeyYJCXJOKPXPDRIJ-UHFFFAOYSA-N
MW314.14 g/mol
LogP3.57
Rot. Bonds2

About 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile

3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile (PubChem CID 107280443) has the molecular formula C14H8BrN3O and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
PubChem CID107280443
Molecular FormulaC14H8BrN3O
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C#N)c(Br)c2)c(N)c1
InChIInChI=1S/C14H8BrN3O/c15-12-6-11(3-2-10(12)8-17)19-14-4-1-9(7-16)5-13(14)18/h1-6H,18H2
InChIKeyYJCXJOKPXPDRIJ-UHFFFAOYSA-N
XLogP3.57
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile
CID 107280446
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
3-amino-4-pyridin-4-yloxybenzonitrile
CID 61388507
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
4-amino-3-(4-bromo-3-fluorophenoxy)benzonitrile
CID 113444333
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile?
The IUPAC name of 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile (CID 107280443) is 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile?
The canonical SMILES for 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(C#N)c(Br)c2)c(N)c1.
What is the InChIKey of 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile?
The InChIKey is YJCXJOKPXPDRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O/c15-12-6-11(3-2-10(12)8-17)19-14-4-1-9(7-16)5-13(14)18/h1-6H,18H2.
What are the key properties of 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile?
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile has a molecular weight of 314.14 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile is sourced from PubChem (CID 107280443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).