[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate

C13H10N2O5 — CID 7859422

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O5/c16-12(11-2-1-7-14-11)8-20-13(17)9-3-5-10(6-4-9)15(18)19/h1-7,14H,8H2
InChIKeySCNGVLWGCBDPMF-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.96
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate (PubChem CID 7859422) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate
PubChem CID7859422
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O5/c16-12(11-2-1-7-14-11)8-20-13(17)9-3-5-10(6-4-9)15(18)19/h1-7,14H,8H2
InChIKeySCNGVLWGCBDPMF-UHFFFAOYSA-N
XLogP1.96
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
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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Related Compounds

Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
(4-Nitrophenyl)methyl pyridine-2-carboxylate
CID 501281
2-{4-Nitrophenyl}-2-oxoethyl 2-pyridinecarboxylate
CID 1237542
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2549861
2-(4-Nitrophenyl)-2-oxoethyl pyridine-4-carboxylate
CID 787384
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
CID 5104592
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
CID 2464660
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 3667529
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 4020445
[2-[2-(4-Nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4665570

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate (CID 7859422) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate?
The InChIKey is SCNGVLWGCBDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-12(11-2-1-7-14-11)8-20-13(17)9-3-5-10(6-4-9)15(18)19/h1-7,14H,8H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate has a molecular weight of 274.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 7859422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).