[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone

C13H16N2O6 — CID 104783712

IUPAC[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCOC(CO)C1
InChIInChI=1S/C13H16N2O6/c1-20-12-6-9(15(18)19)2-3-11(12)13(17)14-4-5-21-10(7-14)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyREEFBIVKCJXLMT-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.44
Rot. Bonds4

About [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone

[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone (PubChem CID 104783712) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
PubChem CID104783712
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCOC(CO)C1
InChIInChI=1S/C13H16N2O6/c1-20-12-6-9(15(18)19)2-3-11(12)13(17)14-4-5-21-10(7-14)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyREEFBIVKCJXLMT-UHFFFAOYSA-N
XLogP0.44
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
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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Related Compounds

[2-(chloromethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784771
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 102962370
(4-amino-5-chloro-2-methoxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 90103957
(2-amino-4-methoxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115413615
(4-bromo-2-methoxyphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 78988641
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone (CID 104783712) is [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone is COc1cc([N+](=O)[O-])ccc1C(=O)N1CCOC(CO)C1.
What is the InChIKey of [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone?
The InChIKey is REEFBIVKCJXLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-12-6-9(15(18)19)2-3-11(12)13(17)14-4-5-21-10(7-14)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone?
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone has a molecular weight of 296.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 104783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).