4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide

C18H16Cl2N4O4 — CID 133439015

IUPAC4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N4O4/c1-21-17(25)10-2-5-14(16(8-10)24(27)28)22-15-6-7-23(18(15)26)11-3-4-12(19)13(20)9-11/h2-5,8-9,15,22H,6-7H2,1H3,(H,21,25)
InChIKeyHWTWANINSHDLTL-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.48
Rot. Bonds5

About 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide

4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 133439015) has the molecular formula C18H16Cl2N4O4 and a molecular weight of 423.26 g/mol. Its IUPAC name is 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
PubChem CID133439015
Molecular FormulaC18H16Cl2N4O4
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N4O4/c1-21-17(25)10-2-5-14(16(8-10)24(27)28)22-15-6-7-23(18(15)26)11-3-4-12(19)13(20)9-11/h2-5,8-9,15,22H,6-7H2,1H3,(H,21,25)
InChIKeyHWTWANINSHDLTL-UHFFFAOYSA-N
XLogP3.48
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one
CID 133439012
1-(3,4-dichlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 54353900
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 133353914
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-[(3R)-1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
CID 97340463
4-amino-3-nitro-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95239356
1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one
CID 107812165
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide (CID 133439015) is 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is HWTWANINSHDLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4/c1-21-17(25)10-2-5-14(16(8-10)24(27)28)22-15-6-7-23(18(15)26)11-3-4-12(19)13(20)9-11/h2-5,8-9,15,22H,6-7H2,1H3,(H,21,25).
What are the key properties of 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 423.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133439015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).