2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid

C20H22N2O7 — CID 2948776

IUPAC2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESCc1ccc([N+](=O)[O-])c(OCCN2CCc3ccccc3C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2O3.C2H2O4/c1-14-6-7-17(20(21)22)18(12-14)23-11-10-19-9-8-15-4-2-3-5-16(15)13-19;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyZBFFLISGONQTRK-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid

2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid (PubChem CID 2948776) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid
PubChem CID2948776
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESCc1ccc([N+](=O)[O-])c(OCCN2CCc3ccccc3C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2O3.C2H2O4/c1-14-6-7-17(20(21)22)18(12-14)23-11-10-19-9-8-15-4-2-3-5-16(15)13-19;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyZBFFLISGONQTRK-UHFFFAOYSA-N
XLogP2.50
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.50
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

2-[3-(2-Nitrophenoxy)propyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 2948811
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
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-(5-Methyl-2-nitrophenoxy)ethyl]piperazine oxalate
CID 2944790
2-[4-(4-Nitrophenoxy)butyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2949080
4-Benzyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine oxalate
CID 2976587
4-Benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine oxalate
CID 2977295

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The IUPAC name of 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid (CID 2948776) is 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid.
What is the SMILES notation for 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The canonical SMILES for 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid is Cc1ccc([N+](=O)[O-])c(OCCN2CCc3ccccc3C2)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The InChIKey is ZBFFLISGONQTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.C2H2O4/c1-14-6-7-17(20(21)22)18(12-14)23-11-10-19-9-8-15-4-2-3-5-16(15)13-19;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid has a molecular weight of 402.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;oxalic acid is sourced from PubChem (CID 2948776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).