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

C23H16N4O6 — CID 23774475

IUPACN-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C23H16N4O6/c24-13-15-6-8-17(9-7-15)26-21(28)12-20(23(26)30)25(14-19-5-2-10-33-19)22(29)16-3-1-4-18(11-16)27(31)32/h1-11,20H,12,14H2
InChIKeyMTHXKDHRLZVFRJ-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.03
Rot. Bonds6

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

N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 23774475) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
PubChem CID23774475
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC NameN-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C23H16N4O6/c24-13-15-6-8-17(9-7-15)26-21(28)12-20(23(26)30)25(14-19-5-2-10-33-19)22(29)16-3-1-4-18(11-16)27(31)32/h1-11,20H,12,14H2
InChIKeyMTHXKDHRLZVFRJ-UHFFFAOYSA-N
XLogP3.03
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.03
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': '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-methoxybenzamide
CID 23888445
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide
CID 23745335
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-methoxybenzamide
CID 23832242
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23774484
4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 25043373
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23803415
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
CID 23972555
4-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
CID 6973834
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 23942870
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 3121019
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23860772

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The IUPAC name of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (CID 23774475) is N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is N#Cc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The InChIKey is MTHXKDHRLZVFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6/c24-13-15-6-8-17(9-7-15)26-21(28)12-20(23(26)30)25(14-19-5-2-10-33-19)22(29)16-3-1-4-18(11-16)27(31)32/h1-11,20H,12,14H2.
What are the key properties of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 444.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 23774475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).