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

C19H17N3O6 — CID 46671664

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H17N3O6/c1-11-2-3-14(22(25)26)7-15(11)20-19(24)12-6-18(23)21(9-12)13-4-5-16-17(8-13)28-10-27-16/h2-5,7-8,12H,6,9-10H2,1H3,(H,20,24)
InChIKeyQWKXBHRDNFSCNT-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.62
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46671664) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46671664
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H17N3O6/c1-11-2-3-14(22(25)26)7-15(11)20-19(24)12-6-18(23)21(9-12)13-4-5-16-17(8-13)28-10-27-16/h2-5,7-8,12H,6,9-10H2,1H3,(H,20,24)
InChIKeyQWKXBHRDNFSCNT-UHFFFAOYSA-N
XLogP2.62
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.62
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-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 46478169
(3R)-1-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964228
(3R)-N-(2-methyl-5-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892321
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082308
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 52909078
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589182
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 46671664) is 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QWKXBHRDNFSCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-11-2-3-14(22(25)26)7-15(11)20-19(24)12-6-18(23)21(9-12)13-4-5-16-17(8-13)28-10-27-16/h2-5,7-8,12H,6,9-10H2,1H3,(H,20,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.36 g/mol, XLogP of 2.62, 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-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46671664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).