(4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C19H16N2O7 — CID 3390783

IUPAC(4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H16N2O7/c22-18-9-12(19(23)28-15-4-1-13(2-5-15)21(24)25)11-20(18)14-3-6-16-17(10-14)27-8-7-26-16/h1-6,10,12H,7-9,11H2
InChIKeyITJSGZZCMWNEKC-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.32
Rot. Bonds4

About (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3390783) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3390783
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name(4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H16N2O7/c22-18-9-12(19(23)28-15-4-1-13(2-5-15)21(24)25)11-20(18)14-3-6-16-17(10-14)27-8-7-26-16/h1-6,10,12H,7-9,11H2
InChIKeyITJSGZZCMWNEKC-UHFFFAOYSA-N
XLogP2.32
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 3390783) is (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ITJSGZZCMWNEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c22-18-9-12(19(23)28-15-4-1-13(2-5-15)21(24)25)11-20(18)14-3-6-16-17(10-14)27-8-7-26-16/h1-6,10,12H,7-9,11H2.
What are the key properties of (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 384.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3390783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).