1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide

C12H13N3O4 — CID 75366107

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
SMILESNNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H13N3O4/c13-14-12(17)7-3-11(16)15(5-7)8-1-2-9-10(4-8)19-6-18-9/h1-2,4,7H,3,5-6,13H2,(H,14,17)
InChIKeyBNCMOJYSYZSPLU-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.24
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide

1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 75366107) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID75366107
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
SMILESNNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C12H13N3O4/c13-14-12(17)7-3-11(16)15(5-7)8-1-2-9-10(4-8)19-6-18-9/h1-2,4,7H,3,5-6,13H2,(H,14,17)
InChIKeyBNCMOJYSYZSPLU-UHFFFAOYSA-N
XLogP-0.24
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-(1-cyanocyclopentyl)-5-oxopyrrolidine-3-carboxamide
CID 154774723
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
CID 95353115
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-3-carboxamide
CID 51940912
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(1,3-benzodioxol-5-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791335

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide (CID 75366107) is 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide is NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is BNCMOJYSYZSPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-14-12(17)7-3-11(16)15(5-7)8-1-2-9-10(4-8)19-6-18-9/h1-2,4,7H,3,5-6,13H2,(H,14,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide?
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 263.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 75366107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).