(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C17H13Cl2N3O4 — CID 1106036

IUPAC(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H13Cl2N3O4/c18-14-5-4-11(7-15(14)19)20-17(24)10-6-16(23)21(9-10)12-2-1-3-13(8-12)22(25)26/h1-5,7-8,10H,6,9H2,(H,20,24)/t10-/m0/s1
InChIKeyWCSAJBCCTCXKJQ-JTQLQIEISA-N
MW394.21 g/mol
LogP3.89
Rot. Bonds4

About (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 1106036) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID1106036
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H13Cl2N3O4/c18-14-5-4-11(7-15(14)19)20-17(24)10-6-16(23)21(9-10)12-2-1-3-13(8-12)22(25)26/h1-5,7-8,10H,6,9H2,(H,20,24)/t10-/m0/s1
InChIKeyWCSAJBCCTCXKJQ-JTQLQIEISA-N
XLogP3.89
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
1-(3-chloro-4-fluorophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225383
(3R)-1-(4-bromophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102934
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
N-(3-chloro-4-fluorophenyl)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113190173
(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124529025
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
(3R)-1-(2,3-dichlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529112
N,1-bis(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113189064
(3R)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350589

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 1106036) is (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WCSAJBCCTCXKJQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c18-14-5-4-11(7-15(14)19)20-17(24)10-6-16(23)21(9-10)12-2-1-3-13(8-12)22(25)26/h1-5,7-8,10H,6,9H2,(H,20,24)/t10-/m0/s1.
What are the key properties of (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 394.21 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 1106036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).