N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H18ClN3O4 — CID 17082308

IUPACN-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1C
InChIInChI=1S/C19H18ClN3O4/c1-11-3-4-14(7-12(11)2)22-10-13(8-18(22)24)19(25)21-17-9-15(23(26)27)5-6-16(17)20/h3-7,9,13H,8,10H2,1-2H3,(H,21,25)
InChIKeyYAELTYROGIWBDA-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.86
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17082308) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17082308
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC NameN-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1C
InChIInChI=1S/C19H18ClN3O4/c1-11-3-4-14(7-12(11)2)22-10-13(8-18(22)24)19(25)21-17-9-15(23(26)27)5-6-16(17)20/h3-7,9,13H,8,10H2,1-2H3,(H,21,25)
InChIKeyYAELTYROGIWBDA-UHFFFAOYSA-N
XLogP3.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.86
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

(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7297853
(3R)-1-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964228
(3R)-N-(2-methyl-5-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892321
N-(2-chloro-5-nitrophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191888
1-(3-chloro-4-methylphenyl)-N-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84987956
1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46671664
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655
N-(2-methyl-4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080530
(3S)-N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 847984
(3S)-N-(2-cyanophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393260
N-(2-chloro-5-nitrophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 17257412
N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186151

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17082308) is N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1C.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YAELTYROGIWBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-11-3-4-14(7-12(11)2)22-10-13(8-18(22)24)19(25)21-17-9-15(23(26)27)5-6-16(17)20/h3-7,9,13H,8,10H2,1-2H3,(H,21,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 387.82 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17082308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).