(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione

C19H17N3O6 — CID 8891436

IUPAC(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N[C@H]1CC(=O)N(c2cccc(C(C)=O)c2)C1=O
InChIInChI=1S/C19H17N3O6/c1-11(23)12-4-3-5-13(8-12)21-18(24)10-16(19(21)25)20-15-9-14(22(26)27)6-7-17(15)28-2/h3-9,16,20H,10H2,1-2H3/t16-/m0/s1
InChIKeyDICNHMYCXVRKSW-INIZCTEOSA-N
MW383.36 g/mol
LogP2.55
Rot. Bonds6

About (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione

(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione (PubChem CID 8891436) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione
PubChem CID8891436
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N[C@H]1CC(=O)N(c2cccc(C(C)=O)c2)C1=O
InChIInChI=1S/C19H17N3O6/c1-11(23)12-4-3-5-13(8-12)21-18(24)10-16(19(21)25)20-15-9-14(22(26)27)6-7-17(15)28-2/h3-9,16,20H,10H2,1-2H3/t16-/m0/s1
InChIKeyDICNHMYCXVRKSW-INIZCTEOSA-N
XLogP2.55
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
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'}

Analyze (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-(2-methyl-5-nitroanilino)pyrrolidine-2,5-dione
CID 4023725
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
(3R)-3-(2-methoxy-5-methylanilino)-1-phenylpyrrolidine-2,5-dione
CID 1225051
N-(3-acetylphenyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108515064
N-(2-methoxy-5-nitrophenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55394131
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861033
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389
N-[4-methoxy-3-[[(3S)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
CID 2439910
(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307194
3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
CID 19163761

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione (CID 8891436) is (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione is COc1ccc([N+](=O)[O-])cc1N[C@H]1CC(=O)N(c2cccc(C(C)=O)c2)C1=O.
What is the InChIKey of (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione?
The InChIKey is DICNHMYCXVRKSW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-11(23)12-4-3-5-13(8-12)21-18(24)10-16(19(21)25)20-15-9-14(22(26)27)6-7-17(15)28-2/h3-9,16,20H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione?
(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione has a molecular weight of 383.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 8891436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).