[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone

C13H16N2O5 — CID 81208302

IUPAC[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCOC(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9-6-10(2-3-12(9)15(18)19)13(17)14-4-5-20-11(7-14)8-16/h2-3,6,11,16H,4-5,7-8H2,1H3
InChIKeyCGNBEEOADWXTIG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.74
Rot. Bonds3

About [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone

[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 81208302) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID81208302
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCOC(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9-6-10(2-3-12(9)15(18)19)13(17)14-4-5-20-11(7-14)8-16/h2-3,6,11,16H,4-5,7-8H2,1H3
InChIKeyCGNBEEOADWXTIG-UHFFFAOYSA-N
XLogP0.74
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.74
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

(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
CID 75509483
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3,4-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207977
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(4-bromo-3-methylphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 112705730
(3-bromo-4-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 113330305
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone (CID 81208302) is [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCOC(CO)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is CGNBEEOADWXTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9-6-10(2-3-12(9)15(18)19)13(17)14-4-5-20-11(7-14)8-16/h2-3,6,11,16H,4-5,7-8H2,1H3.
What are the key properties of [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone?
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 280.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 81208302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).