4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile

C13H6BrCl3N2 — CID 107790842

IUPAC4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)c(Cl)c2Cl)cc1Cl
InChIInChI=1S/C13H6BrCl3N2/c14-9-3-4-11(13(17)12(9)16)19-8-2-1-7(6-18)10(15)5-8/h1-5,19H
InChIKeyKXLLMMKLKAZMCR-UHFFFAOYSA-N
MW376.47 g/mol
LogP6.02
Rot. Bonds2

About 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile

4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile (PubChem CID 107790842) has the molecular formula C13H6BrCl3N2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
PubChem CID107790842
Molecular FormulaC13H6BrCl3N2
Molecular Weight376.47 g/mol
Exact Mass373.88
IUPAC Name4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)c(Cl)c2Cl)cc1Cl
InChIInChI=1S/C13H6BrCl3N2/c14-9-3-4-11(13(17)12(9)16)19-8-2-1-7(6-18)10(15)5-8/h1-5,19H
InChIKeyKXLLMMKLKAZMCR-UHFFFAOYSA-N
XLogP6.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
CID 107933980
2-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 55195753
4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
CID 107583655
4-(2-bromo-4,6-difluoroanilino)-2-chlorobenzonitrile
CID 63512271
4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid
CID 63188308
2-chloro-4-(5-fluoro-2-methylanilino)benzonitrile
CID 55194420
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile (CID 107790842) is 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile is N#Cc1ccc(Nc2ccc(Br)c(Cl)c2Cl)cc1Cl.
What is the InChIKey of 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile?
The InChIKey is KXLLMMKLKAZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl3N2/c14-9-3-4-11(13(17)12(9)16)19-8-2-1-7(6-18)10(15)5-8/h1-5,19H.
What are the key properties of 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile?
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile has a molecular weight of 376.47 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile is sourced from PubChem (CID 107790842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).