3-bromo-2-nitro-1-benzothiophen-5-amine

C8H5BrN2O2S — CID 131190918

IUPAC3-bromo-2-nitro-1-benzothiophen-5-amine
SMILESNc1ccc2sc([N+](=O)[O-])c(Br)c2c1
InChIInChI=1S/C8H5BrN2O2S/c9-7-5-3-4(10)1-2-6(5)14-8(7)11(12)13/h1-3H,10H2
InChIKeyNAGNMIURTDTZBA-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.15
Rot. Bonds1

About 3-bromo-2-nitro-1-benzothiophen-5-amine

3-bromo-2-nitro-1-benzothiophen-5-amine (PubChem CID 131190918) has the molecular formula C8H5BrN2O2S and a molecular weight of 273.11 g/mol. Its IUPAC name is 3-bromo-2-nitro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-bromo-2-nitro-1-benzothiophen-5-amine
PubChem CID131190918
Molecular FormulaC8H5BrN2O2S
Molecular Weight273.11 g/mol
Exact Mass271.93
IUPAC Name3-bromo-2-nitro-1-benzothiophen-5-amine
SMILESNc1ccc2sc([N+](=O)[O-])c(Br)c2c1
InChIInChI=1S/C8H5BrN2O2S/c9-7-5-3-4(10)1-2-6(5)14-8(7)11(12)13/h1-3H,10H2
InChIKeyNAGNMIURTDTZBA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitro-1-benzothiophen-5-amine?
The IUPAC name of 3-bromo-2-nitro-1-benzothiophen-5-amine (CID 131190918) is 3-bromo-2-nitro-1-benzothiophen-5-amine.
What is the SMILES notation for 3-bromo-2-nitro-1-benzothiophen-5-amine?
The canonical SMILES for 3-bromo-2-nitro-1-benzothiophen-5-amine is Nc1ccc2sc([N+](=O)[O-])c(Br)c2c1.
What is the InChIKey of 3-bromo-2-nitro-1-benzothiophen-5-amine?
The InChIKey is NAGNMIURTDTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2S/c9-7-5-3-4(10)1-2-6(5)14-8(7)11(12)13/h1-3H,10H2.
What are the key properties of 3-bromo-2-nitro-1-benzothiophen-5-amine?
3-bromo-2-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 3-bromo-2-nitro-1-benzothiophen-5-amine is sourced from PubChem (CID 131190918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).