methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate

C10H7NO6S — CID 16639889

IUPACmethyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1=Cc2ccc([N+](=O)[O-])cc2S1(=O)=O
InChIInChI=1S/C10H7NO6S/c1-17-10(12)9-4-6-2-3-7(11(13)14)5-8(6)18(9,15)16/h2-5H,1H3
InChIKeyPRROAGGFCDTJCR-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.90
Rot. Bonds2

About methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate

methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 16639889) has the molecular formula C10H7NO6S and a molecular weight of 269.23 g/mol. Its IUPAC name is methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate
PubChem CID16639889
Molecular FormulaC10H7NO6S
Molecular Weight269.23 g/mol
Exact Mass269.00
IUPAC Namemethyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1=Cc2ccc([N+](=O)[O-])cc2S1(=O)=O
InChIInChI=1S/C10H7NO6S/c1-17-10(12)9-4-6-2-3-7(11(13)14)5-8(6)18(9,15)16/h2-5H,1H3
InChIKeyPRROAGGFCDTJCR-UHFFFAOYSA-N
XLogP0.90
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 596153
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methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate (CID 16639889) is methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate is COC(=O)C1=Cc2ccc([N+](=O)[O-])cc2S1(=O)=O.
What is the InChIKey of methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is PRROAGGFCDTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6S/c1-17-10(12)9-4-6-2-3-7(11(13)14)5-8(6)18(9,15)16/h2-5H,1H3.
What are the key properties of methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate?
methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 269.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-1,1-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16639889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).