(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C14H17N3O4 — CID 7065781

IUPAC(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCCN(CC)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H17N3O4/c1-3-15(4-2)12-9-13(18)16(14(12)19)10-5-7-11(8-6-10)17(20)21/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyDVRSXMIJEYOQSF-LBPRGKRZSA-N
MW291.31 g/mol
LogP1.57
Rot. Bonds5

About (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 7065781) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID7065781
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCCN(CC)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H17N3O4/c1-3-15(4-2)12-9-13(18)16(14(12)19)10-5-7-11(8-6-10)17(20)21/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyDVRSXMIJEYOQSF-LBPRGKRZSA-N
XLogP1.57
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065779
(3R)-3-(diethylamino)-1-[4-[(3R)-3-(diethylamino)-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione
CID 1022325
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
(3S)-3-(diethylamino)-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 7303465
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
N-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-nitrobenzamide
CID 23944538
ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4554369
4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291793
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile
CID 98143653
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 7065781) is (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is CCN(CC)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is DVRSXMIJEYOQSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-15(4-2)12-9-13(18)16(14(12)19)10-5-7-11(8-6-10)17(20)21/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 291.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7065781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).