4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine

C12H7BrCl2N4S — CID 65475230

IUPAC4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C12H7BrCl2N4S/c13-5-1-2-8(16)9(3-5)17-10-6(14)4-7(15)11-12(10)19-20-18-11/h1-4,17H,16H2
InChIKeyDDYMTZCTIMPOIN-UHFFFAOYSA-N
MW390.09 g/mol
LogP5.09
Rot. Bonds2

About 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine

4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine (PubChem CID 65475230) has the molecular formula C12H7BrCl2N4S and a molecular weight of 390.09 g/mol. Its IUPAC name is 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
PubChem CID65475230
Molecular FormulaC12H7BrCl2N4S
Molecular Weight390.09 g/mol
Exact Mass387.90
IUPAC Name4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C12H7BrCl2N4S/c13-5-1-2-8(16)9(3-5)17-10-6(14)4-7(15)11-12(10)19-20-18-11/h1-4,17H,16H2
InChIKeyDDYMTZCTIMPOIN-UHFFFAOYSA-N
XLogP5.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.09
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine
CID 65475608
2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
CID 65475612
4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
CID 65474446
1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine
CID 65476001
4-bromo-2-N-(2,3-dichlorophenyl)benzene-1,2-diamine
CID 65343667
N-(3-bromo-2-pyridinyl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65453604
4-bromo-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 60955307
4-bromo-2-N-(2,4-dichlorophenyl)benzene-1,2-diamine
CID 65343558
5,7-dichloro-N-methyl-2,1,3-benzothiadiazol-4-amine
CID 63090384
4-bromo-2-N-pyridin-4-ylbenzene-1,2-diamine
CID 90093407
4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
CID 65475719
5-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1,3-dimethylpyrazole-4,5-diamine
CID 65473477

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine (CID 65475230) is 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine is Nc1ccc(Br)cc1Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine?
The InChIKey is DDYMTZCTIMPOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N4S/c13-5-1-2-8(16)9(3-5)17-10-6(14)4-7(15)11-12(10)19-20-18-11/h1-4,17H,16H2.
What are the key properties of 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine?
4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine has a molecular weight of 390.09 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 65475230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).