1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C18H15N3O6 — CID 108791257

IUPAC1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H15N3O6/c22-17-7-11(18(23)19-12-1-3-13(4-2-12)21(24)25)9-20(17)14-5-6-15-16(8-14)27-10-26-15/h1-6,8,11H,7,9-10H2,(H,19,23)
InChIKeyLKMATMVLVSNMQE-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.32
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108791257) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108791257
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H15N3O6/c22-17-7-11(18(23)19-12-1-3-13(4-2-12)21(24)25)9-20(17)14-5-6-15-16(8-14)27-10-26-15/h1-6,8,11H,7,9-10H2,(H,19,23)
InChIKeyLKMATMVLVSNMQE-UHFFFAOYSA-N
XLogP2.32
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46671664
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791305
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55596198
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405
1-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-carbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46402214
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 108791257) is 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LKMATMVLVSNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-17-7-11(18(23)19-12-1-3-13(4-2-12)21(24)25)9-20(17)14-5-6-15-16(8-14)27-10-26-15/h1-6,8,11H,7,9-10H2,(H,19,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 369.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108791257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).