(5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate

C17H17N3O6 — CID 146455590

IUPAC(5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate
SMILESCC(=O)N1CCCC1(C)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C17H17N3O6/c1-11(21)19-10-4-8-17(19,2)16(22)26-25-14-7-6-13(20(23)24)12-5-3-9-18-15(12)14/h3,5-7,9H,4,8,10H2,1-2H3
InChIKeyVXAMMNBDRLGCQM-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.38
Rot. Bonds4

About (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate

(5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate (PubChem CID 146455590) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate
PubChem CID146455590
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name(5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate
SMILESCC(=O)N1CCCC1(C)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C17H17N3O6/c1-11(21)19-10-4-8-17(19,2)16(22)26-25-14-7-6-13(20(23)24)12-5-3-9-18-15(12)14/h3,5-7,9H,4,8,10H2,1-2H3
InChIKeyVXAMMNBDRLGCQM-UHFFFAOYSA-N
XLogP2.38
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.38
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': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
(5-nitroquinolin-8-yl) morpholine-4-carboxylate
CID 175460735
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride
CID 146455539
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate
CID 146455526
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
5-nitroquinoline-8-carboxylic acid
CID 15405331
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171

Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate?
The IUPAC name of (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate (CID 146455590) is (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate.
What is the SMILES notation for (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate?
The canonical SMILES for (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate is CC(=O)N1CCCC1(C)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate?
The InChIKey is VXAMMNBDRLGCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-11(21)19-10-4-8-17(19,2)16(22)26-25-14-7-6-13(20(23)24)12-5-3-9-18-15(12)14/h3,5-7,9H,4,8,10H2,1-2H3.
What are the key properties of (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate?
(5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate has a molecular weight of 359.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl) 1-acetyl-2-methylpyrrolidine-2-carboperoxoate is sourced from PubChem (CID 146455590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).