N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide

C25H18N4O5 — CID 23745335

IUPACN-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C25H18N4O5/c26-15-17-6-10-20(11-7-17)28-23(30)14-22(25(28)32)27(16-18-4-2-1-3-5-18)24(31)19-8-12-21(13-9-19)29(33)34/h1-13,22H,14,16H2
InChIKeyVNDRLEXTSWVNPV-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.44
Rot. Bonds6

About N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide

N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide (PubChem CID 23745335) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide
PubChem CID23745335
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC NameN-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C25H18N4O5/c26-15-17-6-10-20(11-7-17)28-23(30)14-22(25(28)32)27(16-18-4-2-1-3-5-18)24(31)19-8-12-21(13-9-19)29(33)34/h1-13,22H,14,16H2
InChIKeyVNDRLEXTSWVNPV-UHFFFAOYSA-N
XLogP3.44
TPSA124.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23888543
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 23774475
[4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23944531
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 23944435
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23803415
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-4-nitrobenzamide
CID 23916562
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23972640
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23832245
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
CID 23972555
N-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitro-N'-(2-phenylacetyl)benzohydrazide
CID 3430216

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide (CID 23745335) is N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide is N#Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide?
The InChIKey is VNDRLEXTSWVNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c26-15-17-6-10-20(11-7-17)28-23(30)14-22(25(28)32)27(16-18-4-2-1-3-5-18)24(31)19-8-12-21(13-9-19)29(33)34/h1-13,22H,14,16H2.
What are the key properties of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide?
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide has a molecular weight of 454.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 23745335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).