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

C8H5ClN2O2S — CID 131059801

IUPAC2-chloro-3-nitro-1-benzothiophen-5-amine
SMILESNc1ccc2sc(Cl)c([N+](=O)[O-])c2c1
InChIInChI=1S/C8H5ClN2O2S/c9-8-7(11(12)13)5-3-4(10)1-2-6(5)14-8/h1-3H,10H2
InChIKeyHUIXYNVFWQKWLB-UHFFFAOYSA-N
MW228.66 g/mol
LogP3.05
Rot. Bonds1

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

2-chloro-3-nitro-1-benzothiophen-5-amine (PubChem CID 131059801) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 2-chloro-3-nitro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name2-chloro-3-nitro-1-benzothiophen-5-amine
PubChem CID131059801
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name2-chloro-3-nitro-1-benzothiophen-5-amine
SMILESNc1ccc2sc(Cl)c([N+](=O)[O-])c2c1
InChIInChI=1S/C8H5ClN2O2S/c9-8-7(11(12)13)5-3-4(10)1-2-6(5)14-8/h1-3H,10H2
InChIKeyHUIXYNVFWQKWLB-UHFFFAOYSA-N
XLogP3.05
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.05
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 2-chloro-3-nitro-1-benzothiophen-5-amine?
The IUPAC name of 2-chloro-3-nitro-1-benzothiophen-5-amine (CID 131059801) is 2-chloro-3-nitro-1-benzothiophen-5-amine.
What is the SMILES notation for 2-chloro-3-nitro-1-benzothiophen-5-amine?
The canonical SMILES for 2-chloro-3-nitro-1-benzothiophen-5-amine is Nc1ccc2sc(Cl)c([N+](=O)[O-])c2c1.
What is the InChIKey of 2-chloro-3-nitro-1-benzothiophen-5-amine?
The InChIKey is HUIXYNVFWQKWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c9-8-7(11(12)13)5-3-4(10)1-2-6(5)14-8/h1-3H,10H2.
What are the key properties of 2-chloro-3-nitro-1-benzothiophen-5-amine?
2-chloro-3-nitro-1-benzothiophen-5-amine has a molecular weight of 228.66 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-1-benzothiophen-5-amine is sourced from PubChem (CID 131059801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).