methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate

C12H12N2O5 — CID 141316005

IUPACmethyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C1CCNC1=O
InChIInChI=1S/C12H12N2O5/c1-19-12(16)9-3-2-7(14(17)18)6-10(9)8-4-5-13-11(8)15/h2-3,6,8H,4-5H2,1H3,(H,13,15)
InChIKeyGCIARUIFFBVUGL-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.98
Rot. Bonds3

About methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate

methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate (PubChem CID 141316005) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate
PubChem CID141316005
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C1CCNC1=O
InChIInChI=1S/C12H12N2O5/c1-19-12(16)9-3-2-7(14(17)18)6-10(9)8-4-5-13-11(8)15/h2-3,6,8H,4-5H2,1H3,(H,13,15)
InChIKeyGCIARUIFFBVUGL-UHFFFAOYSA-N
XLogP0.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.98
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

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CID 3288271
Methyl 3-{[(3-methylbutyl)amino]carbonyl}-5-nitrobenzoate
CID 874346
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate
CID 151097041
Methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
CID 3800322
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate
CID 3483509
Methyl 2-[2-(methoxycarbonylamino)ethyl]-6-nitrobenzoate
CID 57698812
Methyl 3-{[2-(4-fluorophenyl)ethyl]carbamoyl}-5-nitrobenzoate
CID 1122073
1-Acetamidoethyl 4-nitrobenzoate
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Acetamidomethyl 4-nitrobenzoate
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[(1R)-1-acetamido-2-phenylethyl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate?
The IUPAC name of methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate (CID 141316005) is methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate.
What is the SMILES notation for methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate?
The canonical SMILES for methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate is COC(=O)c1ccc([N+](=O)[O-])cc1C1CCNC1=O.
What is the InChIKey of methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate?
The InChIKey is GCIARUIFFBVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-12(16)9-3-2-7(14(17)18)6-10(9)8-4-5-13-11(8)15/h2-3,6,8H,4-5H2,1H3,(H,13,15).
What are the key properties of methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate?
methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate has a molecular weight of 264.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate is sourced from PubChem (CID 141316005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).