[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C17H12N2O6 — CID 7355777

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc[nH]1
InChIInChI=1S/C17H12N2O6/c20-14(13-2-1-9-18-13)10-24-17(21)16-8-7-15(25-16)11-3-5-12(6-4-11)19(22)23/h1-9,18H,10H2
InChIKeyDSDKAOOLUWJISF-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.22
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355777) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355777
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc[nH]1
InChIInChI=1S/C17H12N2O6/c20-14(13-2-1-9-18-13)10-24-17(21)16-8-7-15(25-16)11-3-5-12(6-4-11)19(22)23/h1-9,18H,10H2
InChIKeyDSDKAOOLUWJISF-UHFFFAOYSA-N
XLogP3.22
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355755
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691520
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355777) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is DSDKAOOLUWJISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-14(13-2-1-9-18-13)10-24-17(21)16-8-7-15(25-16)11-3-5-12(6-4-11)19(22)23/h1-9,18H,10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 340.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).