2-amino-3-nitro-1-benzothiophen-5-ol

C8H6N2O3S — CID 131031307

IUPAC2-amino-3-nitro-1-benzothiophen-5-ol
SMILESNc1sc2ccc(O)cc2c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c9-8-7(10(12)13)5-3-4(11)1-2-6(5)14-8/h1-3,11H,9H2
InChIKeyVQNSANWPGNULKX-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.10
Rot. Bonds1

About 2-amino-3-nitro-1-benzothiophen-5-ol

2-amino-3-nitro-1-benzothiophen-5-ol (PubChem CID 131031307) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-amino-3-nitro-1-benzothiophen-5-ol.

Molecular Properties

Compound Name2-amino-3-nitro-1-benzothiophen-5-ol
PubChem CID131031307
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name2-amino-3-nitro-1-benzothiophen-5-ol
SMILESNc1sc2ccc(O)cc2c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c9-8-7(10(12)13)5-3-4(11)1-2-6(5)14-8/h1-3,11H,9H2
InChIKeyVQNSANWPGNULKX-UHFFFAOYSA-N
XLogP2.10
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-1-benzothiophen-5-ol?
The IUPAC name of 2-amino-3-nitro-1-benzothiophen-5-ol (CID 131031307) is 2-amino-3-nitro-1-benzothiophen-5-ol.
What is the SMILES notation for 2-amino-3-nitro-1-benzothiophen-5-ol?
The canonical SMILES for 2-amino-3-nitro-1-benzothiophen-5-ol is Nc1sc2ccc(O)cc2c1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-1-benzothiophen-5-ol?
The InChIKey is VQNSANWPGNULKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c9-8-7(10(12)13)5-3-4(11)1-2-6(5)14-8/h1-3,11H,9H2.
What are the key properties of 2-amino-3-nitro-1-benzothiophen-5-ol?
2-amino-3-nitro-1-benzothiophen-5-ol has a molecular weight of 210.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-1-benzothiophen-5-ol is sourced from PubChem (CID 131031307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).