[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate

C20H16N4O5 — CID 51218348

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate
SMILESO=C(Oc1ccc(N2CCCC2=O)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5/c25-19-2-1-10-23(19)15-4-6-16(7-5-15)29-20(26)14-3-8-17(18(12-14)24(27)28)22-11-9-21-13-22/h3-9,11-13H,1-2,10H2
InChIKeyOJJOWYYNFSMVIR-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.13
Rot. Bonds5

About [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate

[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate (PubChem CID 51218348) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate
PubChem CID51218348
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate
SMILESO=C(Oc1ccc(N2CCCC2=O)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5/c25-19-2-1-10-23(19)15-4-6-16(7-5-15)29-20(26)14-3-8-17(18(12-14)24(27)28)22-11-9-21-13-22/h3-9,11-13H,1-2,10H2
InChIKeyOJJOWYYNFSMVIR-UHFFFAOYSA-N
XLogP3.13
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-oxopyrrolidin-1-yl)phenyl] 4-bromo-3-nitrobenzoate
CID 78818457
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
1-[4-(imidazole-1-carbonyl)phenyl]pyrrolidin-2-one
CID 5160516
(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55438422
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[4-(2-oxopyrrolidin-1-yl)phenyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 51112697

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate (CID 51218348) is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate is O=C(Oc1ccc(N2CCCC2=O)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate?
The InChIKey is OJJOWYYNFSMVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-19-2-1-10-23(19)15-4-6-16(7-5-15)29-20(26)14-3-8-17(18(12-14)24(27)28)22-11-9-21-13-22/h3-9,11-13H,1-2,10H2.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate has a molecular weight of 392.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate is sourced from PubChem (CID 51218348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).