1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid

C15H20N2O7 — CID 2922937

IUPAC1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C13H18N2O3.C2H2O4/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14;3-1(4)2(5)6/h4-5,10H,2-3,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyUYQAXJRKVMCEDP-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.53
Rot. Bonds5

About 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid

1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid (PubChem CID 2922937) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid
PubChem CID2922937
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C13H18N2O3.C2H2O4/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14;3-1(4)2(5)6/h4-5,10H,2-3,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyUYQAXJRKVMCEDP-UHFFFAOYSA-N
XLogP1.53
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
3-Methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine oxalate
CID 2935523
2,6-Dimethyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2935643
1-[3-(5-Methyl-2-nitrophenoxy)propyl]azepane oxalate
CID 2944396
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]azepane oxalate
CID 2944570
4-Benzyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine oxalate
CID 2976587
1-{[3-(5-Methyl-2-nitrophenoxy)propyl]amino}-2-propanol ethanedioate (salt)
CID 2977877
1-Benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine oxalate
CID 2978070
N-methyl-2-[4-nitro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 45262955
2-[2-(4-Nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 122181600
4-[(3-Methyl-4-nitrophenoxy)acetyl]morpholine
CID 1245536

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid (CID 2922937) is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid is Cc1cc(OCCN2CCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid?
The InChIKey is UYQAXJRKVMCEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C2H2O4/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14;3-1(4)2(5)6/h4-5,10H,2-3,6-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid?
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid has a molecular weight of 340.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2922937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).