N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid

C16H20N2O7 — CID 2944635

IUPACN-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid
SMILESC=CCN(CC=C)CCOc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C14H18N2O3.C2H2O4/c1-3-9-15(10-4-2)11-12-19-14-8-6-5-7-13(14)16(17)18;3-1(4)2(5)6/h3-8H,1-2,9-12H2;(H,3,4)(H,5,6)
InChIKeyQVJSBWUFUVQRDA-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.80
Rot. Bonds9

About N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid

N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid (PubChem CID 2944635) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid
PubChem CID2944635
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC NameN-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid
SMILESC=CCN(CC=C)CCOc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C14H18N2O3.C2H2O4/c1-3-9-15(10-4-2)11-12-19-14-8-6-5-7-13(14)16(17)18;3-1(4)2(5)6/h3-8H,1-2,9-12H2;(H,3,4)(H,5,6)
InChIKeyQVJSBWUFUVQRDA-UHFFFAOYSA-N
XLogP1.80
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

Dinocap
CID 156614068
(2-Nitrophenoxy)acetic acid
CID 15883
4-[2-(2-Nitrophenoxy)ethyl]morpholine
CID 867361
methyl (E)-4-(2-nitrophenoxy)-2-butenoate
CID 5861116
2-Propanone, 1-(2-nitrophenoxy)-
CID 79239
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
1-{4-[2-Hydroxy-3-(2-nitro-phenoxy)-propyl]-piperazin-1-yl}-3-(2-nitro-phenoxy)-propan-2-ol
CID 3132047
1-(2-(4-(2-Nitrophenoxy)-phenoxy)ethyl)pyrrolidine
CID 49804917
1-[2-(2-Nitrophenoxy)ethyl]pyrrolidine
CID 868463
(4-Arsono-2-nitrophenoxy)acetic acid
CID 224261
1-[4-(2-Nitrophenoxy)butyl]piperidine
CID 2238088

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid (CID 2944635) is N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid is C=CCN(CC=C)CCOc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid?
The InChIKey is QVJSBWUFUVQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.C2H2O4/c1-3-9-15(10-4-2)11-12-19-14-8-6-5-7-13(14)16(17)18;3-1(4)2(5)6/h3-8H,1-2,9-12H2;(H,3,4)(H,5,6).
What are the key properties of N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid?
N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid has a molecular weight of 352.34 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 2944635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).