7-bromo-3-nitro-1-benzothiophen-5-amine

C8H5BrN2O2S — CID 131053363

IUPAC7-bromo-3-nitro-1-benzothiophen-5-amine
SMILESNc1cc(Br)c2scc([N+](=O)[O-])c2c1
InChIInChI=1S/C8H5BrN2O2S/c9-6-2-4(10)1-5-7(11(12)13)3-14-8(5)6/h1-3H,10H2
InChIKeySDCAOFCURCFSNX-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.15
Rot. Bonds1

About 7-bromo-3-nitro-1-benzothiophen-5-amine

7-bromo-3-nitro-1-benzothiophen-5-amine (PubChem CID 131053363) has the molecular formula C8H5BrN2O2S and a molecular weight of 273.11 g/mol. Its IUPAC name is 7-bromo-3-nitro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name7-bromo-3-nitro-1-benzothiophen-5-amine
PubChem CID131053363
Molecular FormulaC8H5BrN2O2S
Molecular Weight273.11 g/mol
Exact Mass271.93
IUPAC Name7-bromo-3-nitro-1-benzothiophen-5-amine
SMILESNc1cc(Br)c2scc([N+](=O)[O-])c2c1
InChIInChI=1S/C8H5BrN2O2S/c9-6-2-4(10)1-5-7(11(12)13)3-14-8(5)6/h1-3H,10H2
InChIKeySDCAOFCURCFSNX-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-bromo-3-nitro-1-benzothiophen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-nitro-1-benzothiophen-5-amine?
The IUPAC name of 7-bromo-3-nitro-1-benzothiophen-5-amine (CID 131053363) is 7-bromo-3-nitro-1-benzothiophen-5-amine.
What is the SMILES notation for 7-bromo-3-nitro-1-benzothiophen-5-amine?
The canonical SMILES for 7-bromo-3-nitro-1-benzothiophen-5-amine is Nc1cc(Br)c2scc([N+](=O)[O-])c2c1.
What is the InChIKey of 7-bromo-3-nitro-1-benzothiophen-5-amine?
The InChIKey is SDCAOFCURCFSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2S/c9-6-2-4(10)1-5-7(11(12)13)3-14-8(5)6/h1-3H,10H2.
What are the key properties of 7-bromo-3-nitro-1-benzothiophen-5-amine?
7-bromo-3-nitro-1-benzothiophen-5-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-3-nitro-1-benzothiophen-5-amine is sourced from PubChem (CID 131053363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).