7-bromo-4-nitro-1-benzothiophen-3-amine

C8H5BrN2O2S — CID 130961060

IUPAC7-bromo-4-nitro-1-benzothiophen-3-amine
SMILESNc1csc2c(Br)ccc([N+](=O)[O-])c12
InChIInChI=1S/C8H5BrN2O2S/c9-4-1-2-6(11(12)13)7-5(10)3-14-8(4)7/h1-3H,10H2
InChIKeyZFLDWJNKBMSTHY-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.15
Rot. Bonds1

About 7-bromo-4-nitro-1-benzothiophen-3-amine

7-bromo-4-nitro-1-benzothiophen-3-amine (PubChem CID 130961060) has the molecular formula C8H5BrN2O2S and a molecular weight of 273.11 g/mol. Its IUPAC name is 7-bromo-4-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name7-bromo-4-nitro-1-benzothiophen-3-amine
PubChem CID130961060
Molecular FormulaC8H5BrN2O2S
Molecular Weight273.11 g/mol
Exact Mass271.93
IUPAC Name7-bromo-4-nitro-1-benzothiophen-3-amine
SMILESNc1csc2c(Br)ccc([N+](=O)[O-])c12
InChIInChI=1S/C8H5BrN2O2S/c9-4-1-2-6(11(12)13)7-5(10)3-14-8(4)7/h1-3H,10H2
InChIKeyZFLDWJNKBMSTHY-UHFFFAOYSA-N
XLogP3.15
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-nitro-1-benzothiophene-3-thiol
CID 130816718
7-bromo-3-nitro-1-benzothiophen-5-amine
CID 131053363
3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670
7-iodo-3-methyl-4-nitro-1-benzothiophene
CID 130788361
5-bromo-2-nitroaniline;methane
CID 139511978
2,4-dibromo-7-nitro-1-benzothiophene
CID 130826552
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
4-bromo-2-methyl-7-nitro-1-benzothiophene
CID 130805694
5-bromo-8-nitro-2H-isoquinolin-1-one
CID 82572170
3-nitrothiophen-2-amine
CID 3830768
3-nitrothiophene-2,4-diamine
CID 154427644
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-nitro-1-benzothiophen-3-amine?
The IUPAC name of 7-bromo-4-nitro-1-benzothiophen-3-amine (CID 130961060) is 7-bromo-4-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 7-bromo-4-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 7-bromo-4-nitro-1-benzothiophen-3-amine is Nc1csc2c(Br)ccc([N+](=O)[O-])c12.
What is the InChIKey of 7-bromo-4-nitro-1-benzothiophen-3-amine?
The InChIKey is ZFLDWJNKBMSTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2S/c9-4-1-2-6(11(12)13)7-5(10)3-14-8(4)7/h1-3H,10H2.
What are the key properties of 7-bromo-4-nitro-1-benzothiophen-3-amine?
7-bromo-4-nitro-1-benzothiophen-3-amine has a molecular weight of 273.11 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 130961060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).