(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

C12H12F2N2O5 — CID 115772345

IUPAC(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCOC(CO)C1
InChIInChI=1S/C12H12F2N2O5/c13-9-4-11(16(19)20)10(14)3-8(9)12(18)15-1-2-21-7(5-15)6-17/h3-4,7,17H,1-2,5-6H2
InChIKeyLCENVNQJEWVPBN-UHFFFAOYSA-N
MW302.23 g/mol
LogP0.71
Rot. Bonds3

About (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 115772345) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID115772345
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCOC(CO)C1
InChIInChI=1S/C12H12F2N2O5/c13-9-4-11(16(19)20)10(14)3-8(9)12(18)15-1-2-21-7(5-15)6-17/h3-4,7,17H,1-2,5-6H2
InChIKeyLCENVNQJEWVPBN-UHFFFAOYSA-N
XLogP0.71
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
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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Related Compounds

(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81209075
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
[4-[(3-fluoro-4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81203095
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (CID 115772345) is (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is O=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCOC(CO)C1.
What is the InChIKey of (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is LCENVNQJEWVPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c13-9-4-11(16(19)20)10(14)3-8(9)12(18)15-1-2-21-7(5-15)6-17/h3-4,7,17H,1-2,5-6H2.
What are the key properties of (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 302.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 115772345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).