4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile

C13H8BrClN2O — CID 107280448

IUPAC4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)c(Cl)c2)cc1Br
InChIInChI=1S/C13H8BrClN2O/c14-11-5-9(2-1-8(11)7-16)18-10-3-4-13(17)12(15)6-10/h1-6H,17H2
InChIKeyDNEYEXZHJJXKHZ-UHFFFAOYSA-N
MW323.58 g/mol
LogP4.35
Rot. Bonds2

About 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile

4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile (PubChem CID 107280448) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
PubChem CID107280448
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)c(Cl)c2)cc1Br
InChIInChI=1S/C13H8BrClN2O/c14-11-5-9(2-1-8(11)7-16)18-10-3-4-13(17)12(15)6-10/h1-6H,17H2
InChIKeyDNEYEXZHJJXKHZ-UHFFFAOYSA-N
XLogP4.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 54.35
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-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile
CID 107280446
2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
CID 115499780
2-bromo-4-(3-nitrophenoxy)benzonitrile
CID 107277002
4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
CID 66697120
2-chloro-4-naphthalen-2-yloxyaniline
CID 175197159
4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
CID 139713062

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile?
The IUPAC name of 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile (CID 107280448) is 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile.
What is the SMILES notation for 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile?
The canonical SMILES for 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile is N#Cc1ccc(Oc2ccc(N)c(Cl)c2)cc1Br.
What is the InChIKey of 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile?
The InChIKey is DNEYEXZHJJXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-11-5-9(2-1-8(11)7-16)18-10-3-4-13(17)12(15)6-10/h1-6H,17H2.
What are the key properties of 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile?
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile has a molecular weight of 323.58 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile is sourced from PubChem (CID 107280448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).