5-amino-2-(3,4-dichlorophenoxy)benzonitrile

C13H8Cl2N2O — CID 514869

IUPAC5-amino-2-(3,4-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2O/c14-11-3-2-10(6-12(11)15)18-13-4-1-9(17)5-8(13)7-16/h1-6H,17H2
InChIKeyQAHQCZWWPMJDRP-UHFFFAOYSA-N
MW279.13 g/mol
LogP4.24
Rot. Bonds2

About 5-amino-2-(3,4-dichlorophenoxy)benzonitrile

5-amino-2-(3,4-dichlorophenoxy)benzonitrile (PubChem CID 514869) has the molecular formula C13H8Cl2N2O and a molecular weight of 279.13 g/mol. Its IUPAC name is 5-amino-2-(3,4-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3,4-dichlorophenoxy)benzonitrile
PubChem CID514869
Molecular FormulaC13H8Cl2N2O
Molecular Weight279.13 g/mol
Exact Mass278.00
IUPAC Name5-amino-2-(3,4-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2O/c14-11-3-2-10(6-12(11)15)18-13-4-1-9(17)5-8(13)7-16/h1-6H,17H2
InChIKeyQAHQCZWWPMJDRP-UHFFFAOYSA-N
XLogP4.24
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,4-dichlorophenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(3,4-dichlorophenoxy)benzonitrile (CID 514869) is 5-amino-2-(3,4-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(3,4-dichlorophenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(3,4-dichlorophenoxy)benzonitrile is N#Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-amino-2-(3,4-dichlorophenoxy)benzonitrile?
The InChIKey is QAHQCZWWPMJDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O/c14-11-3-2-10(6-12(11)15)18-13-4-1-9(17)5-8(13)7-16/h1-6H,17H2.
What are the key properties of 5-amino-2-(3,4-dichlorophenoxy)benzonitrile?
5-amino-2-(3,4-dichlorophenoxy)benzonitrile has a molecular weight of 279.13 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,4-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 514869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).