1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C13H15N3O4 — CID 42956829

IUPAC1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1c(NC(=O)C2CC(=O)N(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8-10(4-3-5-11(8)16(19)20)14-13(18)9-6-12(17)15(2)7-9/h3-5,9H,6-7H2,1-2H3,(H,14,18)
InChIKeyXTBFIVDAXFQWDM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.32
Rot. Bonds3

About 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42956829) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42956829
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1c(NC(=O)C2CC(=O)N(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8-10(4-3-5-11(8)16(19)20)14-13(18)9-6-12(17)15(2)7-9/h3-5,9H,6-7H2,1-2H3,(H,14,18)
InChIKeyXTBFIVDAXFQWDM-UHFFFAOYSA-N
XLogP1.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.32
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)-1-(3-chlorophenyl)-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51935639
(3R)-1-[(2R)-1-methoxypropan-2-yl]-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9365248
N-(2-methyl-3-nitrophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55811564
N-(2-methyl-3-nitrophenyl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118693
N-(4-fluoro-3-nitrophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 146125696
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
N-(2-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 43708496
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 675791
1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 126821448
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 42956829) is 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1c(NC(=O)C2CC(=O)N(C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XTBFIVDAXFQWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-10(4-3-5-11(8)16(19)20)14-13(18)9-6-12(17)15(2)7-9/h3-5,9H,6-7H2,1-2H3,(H,14,18).
What are the key properties of 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 277.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42956829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).