7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine

C6H3BrN4O2S — CID 3128013

IUPAC7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine
SMILESNc1c([N+](=O)[O-])cc(Br)c2nsnc12
InChIInChI=1S/C6H3BrN4O2S/c7-2-1-3(11(12)13)4(8)6-5(2)9-14-10-6/h1H,8H2
InChIKeyJIWFREVMARAWNJ-UHFFFAOYSA-N
MW275.09 g/mol
LogP1.94
Rot. Bonds1

About 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine

7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine (PubChem CID 3128013) has the molecular formula C6H3BrN4O2S and a molecular weight of 275.09 g/mol. Its IUPAC name is 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine
PubChem CID3128013
Molecular FormulaC6H3BrN4O2S
Molecular Weight275.09 g/mol
Exact Mass273.92
IUPAC Name7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine
SMILESNc1c([N+](=O)[O-])cc(Br)c2nsnc12
InChIInChI=1S/C6H3BrN4O2S/c7-2-1-3(11(12)13)4(8)6-5(2)9-14-10-6/h1H,8H2
InChIKeyJIWFREVMARAWNJ-UHFFFAOYSA-N
XLogP1.94
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2,1,3-benzothiadiazol-6-amine
CID 3096032
7-Nitro-2,1,3-benzoxadiazole-4,6-diamine
CID 4365824
5,7-Dibromo-2,1,3-benzothiadiazol-4-amine
CID 768456
4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole
CID 12629296
7-Bromo-5-nitro-4-piperidylbenzo[c]1,2,5-thiadiazole
CID 2940064
4,7-Dibromo-5-nitro-2,1,3-benzothiadiazole
CID 611851
4-Amino-5,7-dinitrobenzofurazan
CID 614473
5,6-Dinitro-2,1,3-benzothiadiazole
CID 288392
5-Bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium
CID 4218720
5-Bromobenzo[c][1,2,5]oxadiazole 1-oxide
CID 554514
7-Amino-4,6-dinitrobenzofuroxan
CID 11128433
4-Bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 46498851

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine (CID 3128013) is 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine is Nc1c([N+](=O)[O-])cc(Br)c2nsnc12.
What is the InChIKey of 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is JIWFREVMARAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN4O2S/c7-2-1-3(11(12)13)4(8)6-5(2)9-14-10-6/h1H,8H2.
What are the key properties of 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine?
7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 275.09 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-nitro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 3128013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).