2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile

C13H7BrClIN2 — CID 114262114

IUPAC2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C13H7BrClIN2/c14-10-6-8(4-5-12(10)16)18-13-3-1-2-11(15)9(13)7-17/h1-6,18H
InChIKeyYAVSAOKIANMDRD-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.32
Rot. Bonds2

About 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile

2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile (PubChem CID 114262114) has the molecular formula C13H7BrClIN2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
PubChem CID114262114
Molecular FormulaC13H7BrClIN2
Molecular Weight433.47 g/mol
Exact Mass431.85
IUPAC Name2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C13H7BrClIN2/c14-10-6-8(4-5-12(10)16)18-13-3-1-2-11(15)9(13)7-17/h1-6,18H
InChIKeyYAVSAOKIANMDRD-UHFFFAOYSA-N
XLogP5.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
CID 104778816
2-chloro-6-(4-iodoanilino)benzonitrile
CID 55195945
N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
CID 114262297
2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
CID 114257443
2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
CID 107635100
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511488
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
CID 107620387
2-(3-chloro-4-fluoroanilino)-6-fluorobenzonitrile
CID 78911086
2-(3-chloro-4-cyanoanilino)-6-fluorobenzonitrile
CID 62946987

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile?
The IUPAC name of 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile (CID 114262114) is 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile?
The canonical SMILES for 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1Nc1ccc(I)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile?
The InChIKey is YAVSAOKIANMDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClIN2/c14-10-6-8(4-5-12(10)16)18-13-3-1-2-11(15)9(13)7-17/h1-6,18H.
What are the key properties of 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile?
2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile has a molecular weight of 433.47 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile is sourced from PubChem (CID 114262114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).