2-amino-5-(2-chloro-5-iodoanilino)benzonitrile

C13H9ClIN3 — CID 114258527

IUPAC2-amino-5-(2-chloro-5-iodoanilino)benzonitrile
SMILESN#Cc1cc(Nc2cc(I)ccc2Cl)ccc1N
InChIInChI=1S/C13H9ClIN3/c14-11-3-1-9(15)6-13(11)18-10-2-4-12(17)8(5-10)7-16/h1-6,18H,17H2
InChIKeyIHIQYESOXOETBQ-UHFFFAOYSA-N
MW369.59 g/mol
LogP4.14
Rot. Bonds2

About 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile

2-amino-5-(2-chloro-5-iodoanilino)benzonitrile (PubChem CID 114258527) has the molecular formula C13H9ClIN3 and a molecular weight of 369.59 g/mol. Its IUPAC name is 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-chloro-5-iodoanilino)benzonitrile
PubChem CID114258527
Molecular FormulaC13H9ClIN3
Molecular Weight369.59 g/mol
Exact Mass368.95
IUPAC Name2-amino-5-(2-chloro-5-iodoanilino)benzonitrile
SMILESN#Cc1cc(Nc2cc(I)ccc2Cl)ccc1N
InChIInChI=1S/C13H9ClIN3/c14-11-3-1-9(15)6-13(11)18-10-2-4-12(17)8(5-10)7-16/h1-6,18H,17H2
InChIKeyIHIQYESOXOETBQ-UHFFFAOYSA-N
XLogP4.14
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-chloro-5-iodophenyl)benzene-1,2,4-triamine
CID 114258531
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107571548
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-amino-5-(2-methylanilino)benzonitrile
CID 113323831
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
2-amino-5-[2-(dimethylamino)anilino]benzonitrile
CID 106759433
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile?
The IUPAC name of 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile (CID 114258527) is 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile is N#Cc1cc(Nc2cc(I)ccc2Cl)ccc1N.
What is the InChIKey of 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile?
The InChIKey is IHIQYESOXOETBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClIN3/c14-11-3-1-9(15)6-13(11)18-10-2-4-12(17)8(5-10)7-16/h1-6,18H,17H2.
What are the key properties of 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile?
2-amino-5-(2-chloro-5-iodoanilino)benzonitrile has a molecular weight of 369.59 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-chloro-5-iodoanilino)benzonitrile is sourced from PubChem (CID 114258527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).