3-(3-aminophenyl)-5-chlorobenzonitrile

C13H9ClN2 — CID 172993816

IUPAC3-(3-aminophenyl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cccc(N)c2)c1
InChIInChI=1S/C13H9ClN2/c14-12-5-9(8-15)4-11(6-12)10-2-1-3-13(16)7-10/h1-7H,16H2
InChIKeySOZWDOHYJPRQGJ-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.46
Rot. Bonds1

About 3-(3-aminophenyl)-5-chlorobenzonitrile

3-(3-aminophenyl)-5-chlorobenzonitrile (PubChem CID 172993816) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 3-(3-aminophenyl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-(3-aminophenyl)-5-chlorobenzonitrile
PubChem CID172993816
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name3-(3-aminophenyl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cccc(N)c2)c1
InChIInChI=1S/C13H9ClN2/c14-12-5-9(8-15)4-11(6-12)10-2-1-3-13(16)7-10/h1-7H,16H2
InChIKeySOZWDOHYJPRQGJ-UHFFFAOYSA-N
XLogP3.46
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-5-chlorobenzonitrile?
The IUPAC name of 3-(3-aminophenyl)-5-chlorobenzonitrile (CID 172993816) is 3-(3-aminophenyl)-5-chlorobenzonitrile.
What is the SMILES notation for 3-(3-aminophenyl)-5-chlorobenzonitrile?
The canonical SMILES for 3-(3-aminophenyl)-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(-c2cccc(N)c2)c1.
What is the InChIKey of 3-(3-aminophenyl)-5-chlorobenzonitrile?
The InChIKey is SOZWDOHYJPRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2/c14-12-5-9(8-15)4-11(6-12)10-2-1-3-13(16)7-10/h1-7H,16H2.
What are the key properties of 3-(3-aminophenyl)-5-chlorobenzonitrile?
3-(3-aminophenyl)-5-chlorobenzonitrile has a molecular weight of 228.68 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-5-chlorobenzonitrile is sourced from PubChem (CID 172993816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).