2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone

C13H16N2O5 — CID 1245536

IUPAC2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-10-8-11(2-3-12(10)15(17)18)20-9-13(16)14-4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyZAARDLPEIQPJSY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.14
Rot. Bonds4

About 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone

2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone (PubChem CID 1245536) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone
PubChem CID1245536
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-10-8-11(2-3-12(10)15(17)18)20-9-13(16)14-4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyZAARDLPEIQPJSY-UHFFFAOYSA-N
XLogP1.14
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone (CID 1245536) is 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone is Cc1cc(OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone?
The InChIKey is ZAARDLPEIQPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-10-8-11(2-3-12(10)15(17)18)20-9-13(16)14-4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone?
2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone has a molecular weight of 280.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-ylethanone is sourced from PubChem (CID 1245536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).