3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid

C9H4ClNO4S — CID 739867

IUPAC3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C9H4ClNO4S/c10-7-5-2-1-4(11(14)15)3-6(5)16-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeySHGRTMQVJAOKLV-UHFFFAOYSA-N
MW257.65 g/mol
LogP3.16
Rot. Bonds2

About 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid

3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid (PubChem CID 739867) has the molecular formula C9H4ClNO4S and a molecular weight of 257.65 g/mol. Its IUPAC name is 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid
PubChem CID739867
Molecular FormulaC9H4ClNO4S
Molecular Weight257.65 g/mol
Exact Mass256.95
IUPAC Name3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C9H4ClNO4S/c10-7-5-2-1-4(11(14)15)3-6(5)16-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeySHGRTMQVJAOKLV-UHFFFAOYSA-N
XLogP3.16
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid (CID 739867) is 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
The InChIKey is SHGRTMQVJAOKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNO4S/c10-7-5-2-1-4(11(14)15)3-6(5)16-8(7)9(12)13/h1-3H,(H,12,13).
What are the key properties of 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid?
3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid has a molecular weight of 257.65 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 739867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).