2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid

C17H24N2O8 — CID 2935633

IUPAC2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid
SMILESCC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O4.C2H2O4/c1-12-10-16(11-13(2)21-12)8-5-9-20-15-7-4-3-6-14(15)17(18)19;3-1(4)2(5)6/h3-4,6-7,12-13H,5,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCKTZFPCOSSHVAO-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.63
Rot. Bonds6

About 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid

2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid (PubChem CID 2935633) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid
PubChem CID2935633
Molecular FormulaC17H24N2O8
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid
SMILESCC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O4.C2H2O4/c1-12-10-16(11-13(2)21-12)8-5-9-20-15-7-4-3-6-14(15)17(18)19;3-1(4)2(5)6/h3-4,6-7,12-13H,5,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCKTZFPCOSSHVAO-UHFFFAOYSA-N
XLogP1.63
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid?
The IUPAC name of 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid (CID 2935633) is 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid is CC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid?
The InChIKey is CKTZFPCOSSHVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.C2H2O4/c1-12-10-16(11-13(2)21-12)8-5-9-20-15-7-4-3-6-14(15)17(18)19;3-1(4)2(5)6/h3-4,6-7,12-13H,5,8-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid?
2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid has a molecular weight of 384.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine;oxalic acid is sourced from PubChem (CID 2935633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).