2-morpholin-4-ylethyl 3-nitrobenzoate

C13H16N2O5 — CID 790144

IUPAC2-morpholin-4-ylethyl 3-nitrobenzoate
SMILESO=C(OCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c16-13(11-2-1-3-12(10-11)15(17)18)20-9-6-14-4-7-19-8-5-14/h1-3,10H,4-9H2
InChIKeyOTBNMAAXJXOFLU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.08
Rot. Bonds5

About 2-morpholin-4-ylethyl 3-nitrobenzoate

2-morpholin-4-ylethyl 3-nitrobenzoate (PubChem CID 790144) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-nitrobenzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-nitrobenzoate
PubChem CID790144
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-morpholin-4-ylethyl 3-nitrobenzoate
SMILESO=C(OCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c16-13(11-2-1-3-12(10-11)15(17)18)20-9-6-14-4-7-19-8-5-14/h1-3,10H,4-9H2
InChIKeyOTBNMAAXJXOFLU-UHFFFAOYSA-N
XLogP1.08
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-morpholin-4-ylethyl 3-nitrobenzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-nitrobenzoate (CID 790144) is 2-morpholin-4-ylethyl 3-nitrobenzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-nitrobenzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-nitrobenzoate is O=C(OCCN1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-nitrobenzoate?
The InChIKey is OTBNMAAXJXOFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13(11-2-1-3-12(10-11)15(17)18)20-9-6-14-4-7-19-8-5-14/h1-3,10H,4-9H2.
What are the key properties of 2-morpholin-4-ylethyl 3-nitrobenzoate?
2-morpholin-4-ylethyl 3-nitrobenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-nitrobenzoate is sourced from PubChem (CID 790144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).