3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile

C13H9Cl2N3 — CID 113315838

IUPAC3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(Cl)ccc2N)c1
InChIInChI=1S/C13H9Cl2N3/c14-9-2-4-11(17)13(6-9)18-12-5-8(7-16)1-3-10(12)15/h1-6,18H,17H2
InChIKeyZJDGUBULYDBQIG-UHFFFAOYSA-N
MW278.14 g/mol
LogP4.19
Rot. Bonds2

About 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile

3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile (PubChem CID 113315838) has the molecular formula C13H9Cl2N3 and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
PubChem CID113315838
Molecular FormulaC13H9Cl2N3
Molecular Weight278.14 g/mol
Exact Mass277.02
IUPAC Name3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(Cl)ccc2N)c1
InChIInChI=1S/C13H9Cl2N3/c14-9-2-4-11(17)13(6-9)18-12-5-8(7-16)1-3-10(12)15/h1-6,18H,17H2
InChIKeyZJDGUBULYDBQIG-UHFFFAOYSA-N
XLogP4.19
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chloroanilino)benzonitrile
CID 113315594
4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile
CID 106747922
4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 104711386
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile?
The IUPAC name of 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile (CID 113315838) is 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile.
What is the SMILES notation for 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile?
The canonical SMILES for 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(Nc2cc(Cl)ccc2N)c1.
What is the InChIKey of 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile?
The InChIKey is ZJDGUBULYDBQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3/c14-9-2-4-11(17)13(6-9)18-12-5-8(7-16)1-3-10(12)15/h1-6,18H,17H2.
What are the key properties of 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile?
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile has a molecular weight of 278.14 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile is sourced from PubChem (CID 113315838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).