(2-oxopyrrolidin-1-yl) 4-nitrobenzoate

C11H10N2O5 — CID 19909901

IUPAC(2-oxopyrrolidin-1-yl) 4-nitrobenzoate
SMILESO=C(ON1CCCC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O5/c14-10-2-1-7-12(10)18-11(15)8-3-5-9(6-4-8)13(16)17/h3-6H,1-2,7H2
InChIKeyHCXSJMBLKOVPEK-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.29
Rot. Bonds3

About (2-oxopyrrolidin-1-yl) 4-nitrobenzoate

(2-oxopyrrolidin-1-yl) 4-nitrobenzoate (PubChem CID 19909901) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is (2-oxopyrrolidin-1-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-oxopyrrolidin-1-yl) 4-nitrobenzoate
PubChem CID19909901
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name(2-oxopyrrolidin-1-yl) 4-nitrobenzoate
SMILESO=C(ON1CCCC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O5/c14-10-2-1-7-12(10)18-11(15)8-3-5-9(6-4-8)13(16)17/h3-6H,1-2,7H2
InChIKeyHCXSJMBLKOVPEK-UHFFFAOYSA-N
XLogP1.29
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
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

1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601
1-[4-[2-(4-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8647905
cesium;hydride;4-nitrobenzoic acid
CID 174438488
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
1-(4-nitroanilino)pyrrolidin-2-one
CID 3842405
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769

Frequently Asked Questions

What is the IUPAC name of (2-oxopyrrolidin-1-yl) 4-nitrobenzoate?
The IUPAC name of (2-oxopyrrolidin-1-yl) 4-nitrobenzoate (CID 19909901) is (2-oxopyrrolidin-1-yl) 4-nitrobenzoate.
What is the SMILES notation for (2-oxopyrrolidin-1-yl) 4-nitrobenzoate?
The canonical SMILES for (2-oxopyrrolidin-1-yl) 4-nitrobenzoate is O=C(ON1CCCC1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-oxopyrrolidin-1-yl) 4-nitrobenzoate?
The InChIKey is HCXSJMBLKOVPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-10-2-1-7-12(10)18-11(15)8-3-5-9(6-4-8)13(16)17/h3-6H,1-2,7H2.
What are the key properties of (2-oxopyrrolidin-1-yl) 4-nitrobenzoate?
(2-oxopyrrolidin-1-yl) 4-nitrobenzoate has a molecular weight of 250.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopyrrolidin-1-yl) 4-nitrobenzoate is sourced from PubChem (CID 19909901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).