N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide

C20H19N3O4 — CID 2208187

IUPACN-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C20H19N3O4/c24-19(16-8-2-1-3-9-16)21-18(20(25)22-11-4-5-12-22)14-15-7-6-10-17(13-15)23(26)27/h1-3,6-10,13-14H,4-5,11-12H2,(H,21,24)/b18-14+
InChIKeyKUSFAJOPBXPJAF-NBVRZTHBSA-N
MW365.39 g/mol
LogP2.99
Rot. Bonds5

About N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide

N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 2208187) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID2208187
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C20H19N3O4/c24-19(16-8-2-1-3-9-16)21-18(20(25)22-11-4-5-12-22)14-15-7-6-10-17(13-15)23(26)27/h1-3,6-10,13-14H,4-5,11-12H2,(H,21,24)/b18-14+
InChIKeyKUSFAJOPBXPJAF-NBVRZTHBSA-N
XLogP2.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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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N-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
3-(2,3-dihydro-1H-indol-1-yl)-4-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539518
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
N-Methyl-2-(2-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10044490
N-Methyl-2-(3-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10316899
5-Nitro-3-(pyrrolidinylcarbonyl)phenyl pyrrolidinyl ketone
CID 551109
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
N,N'-bis(p-nitrobenzoyl)ethylenediamine
CID 2134211

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide (CID 2208187) is N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide is O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is KUSFAJOPBXPJAF-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19(16-8-2-1-3-9-16)21-18(20(25)22-11-4-5-12-22)14-15-7-6-10-17(13-15)23(26)27/h1-3,6-10,13-14H,4-5,11-12H2,(H,21,24)/b18-14+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 365.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2208187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).