2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone

C13H16N2O6 — CID 43319820

IUPAC2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1ccc(CO)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H16N2O6/c16-8-10-1-2-12(11(7-10)15(18)19)21-9-13(17)14-3-5-20-6-4-14/h1-2,7,16H,3-6,8-9H2
InChIKeyNPMGIMDMGPOGNZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.32
Rot. Bonds5

About 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone

2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone (PubChem CID 43319820) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
PubChem CID43319820
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1ccc(CO)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H16N2O6/c16-8-10-1-2-12(11(7-10)15(18)19)21-9-13(17)14-3-5-20-6-4-14/h1-2,7,16H,3-6,8-9H2
InChIKeyNPMGIMDMGPOGNZ-UHFFFAOYSA-N
XLogP0.32
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.32
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-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
CID 57292963
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
2-[4-(aminomethyl)-2-fluorophenoxy]-1-morpholin-4-ylethanone
CID 107665226
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
2-[2-bromo-4-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 63045841
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
CID 175104763
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
CID 62116551
2-[2-ethoxy-4-[(E)-2-nitroethenyl]phenoxy]-1-morpholin-4-ylethanone
CID 954014

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone (CID 43319820) is 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone is O=C(COc1ccc(CO)cc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone?
The InChIKey is NPMGIMDMGPOGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-8-10-1-2-12(11(7-10)15(18)19)21-9-13(17)14-3-5-20-6-4-14/h1-2,7,16H,3-6,8-9H2.
What are the key properties of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone?
2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone has a molecular weight of 296.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 43319820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).