4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine

C12H9BrCl2N2 — CID 29066963

IUPAC4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H9BrCl2N2/c13-7-1-2-12(11(16)3-7)17-10-5-8(14)4-9(15)6-10/h1-6,17H,16H2
InChIKeyRQXYNVKLIRMLEN-UHFFFAOYSA-N
MW332.03 g/mol
LogP5.08
Rot. Bonds2

About 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine

4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine (PubChem CID 29066963) has the molecular formula C12H9BrCl2N2 and a molecular weight of 332.03 g/mol. Its IUPAC name is 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
PubChem CID29066963
Molecular FormulaC12H9BrCl2N2
Molecular Weight332.03 g/mol
Exact Mass329.93
IUPAC Name4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H9BrCl2N2/c13-7-1-2-12(11(16)3-7)17-10-5-8(14)4-9(15)6-10/h1-6,17H,16H2
InChIKeyRQXYNVKLIRMLEN-UHFFFAOYSA-N
XLogP5.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.03
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine
CID 107363718
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066562
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
1-N-(5-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 43805872
4-bromo-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067641

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine (CID 29066963) is 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine is Nc1cc(Br)ccc1Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine?
The InChIKey is RQXYNVKLIRMLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2/c13-7-1-2-12(11(16)3-7)17-10-5-8(14)4-9(15)6-10/h1-6,17H,16H2.
What are the key properties of 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine?
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine has a molecular weight of 332.03 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 29066963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).