N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide

C15H17N3O5 — CID 122145656

IUPACN-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2CC(=O)N(C(C)C)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-8(2)17-13(19)7-11(15(17)21)16-14(20)10-4-5-12(18(22)23)9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,16,20)
InChIKeyMXQSTGNTVVJZJC-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.17
Rot. Bonds4

About N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide

N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide (PubChem CID 122145656) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide
PubChem CID122145656
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC NameN-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2CC(=O)N(C(C)C)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-8(2)17-13(19)7-11(15(17)21)16-14(20)10-4-5-12(18(22)23)9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,16,20)
InChIKeyMXQSTGNTVVJZJC-UHFFFAOYSA-N
XLogP1.17
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
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

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3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
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3-methyl-N-(2-methylpiperidin-4-yl)-4-nitrobenzamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide (CID 122145656) is N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC2CC(=O)N(C(C)C)C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is MXQSTGNTVVJZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-8(2)17-13(19)7-11(15(17)21)16-14(20)10-4-5-12(18(22)23)9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,16,20).
What are the key properties of N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide?
N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 319.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 122145656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).