ethyl 5-nitro-1-benzothiophene-2-carboxylate

C11H9NO4S — CID 737499

IUPACethyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C11H9NO4S/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKeyDFGBQJHVCMFVID-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.99
Rot. Bonds3

About ethyl 5-nitro-1-benzothiophene-2-carboxylate

ethyl 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 737499) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID737499
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Nameethyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C11H9NO4S/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKeyDFGBQJHVCMFVID-UHFFFAOYSA-N
XLogP2.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
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 ethyl 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-nitro-1-benzothiophene-2-carboxylate (CID 737499) is ethyl 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-nitro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of ethyl 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is DFGBQJHVCMFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-nitro-1-benzothiophene-2-carboxylate?
ethyl 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 737499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).