ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate

C14H12N2O7S — CID 10760432

IUPACethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccn1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c1-2-23-14(18)13(17)11-7-5-9-15(11)24(21,22)12-8-4-3-6-10(12)16(19)20/h3-9H,2H2,1H3
InChIKeyKMUIJTJHZMFCQM-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate

ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate (PubChem CID 10760432) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate
PubChem CID10760432
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Nameethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccn1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c1-2-23-14(18)13(17)11-7-5-9-15(11)24(21,22)12-8-4-3-6-10(12)16(19)20/h3-9H,2H2,1H3
InChIKeyKMUIJTJHZMFCQM-UHFFFAOYSA-N
XLogP1.38
TPSA125.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate (CID 10760432) is ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cccn1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate?
The InChIKey is KMUIJTJHZMFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-2-23-14(18)13(17)11-7-5-9-15(11)24(21,22)12-8-4-3-6-10(12)16(19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate?
ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate has a molecular weight of 352.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 10760432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).