(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C13H15ClN2O5 — CID 115931366

IUPAC(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O5/c1-8-7-21-9(6-17)5-15(8)13(18)10-3-2-4-11(12(10)14)16(19)20/h2-4,8-9,17H,5-7H2,1H3
InChIKeyQBNWBEOXFMGGJQ-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.47
Rot. Bonds3

About (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 115931366) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID115931366
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O5/c1-8-7-21-9(6-17)5-15(8)13(18)10-3-2-4-11(12(10)14)16(19)20/h2-4,8-9,17H,5-7H2,1H3
InChIKeyQBNWBEOXFMGGJQ-UHFFFAOYSA-N
XLogP1.47
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.47
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-2-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81266511
(2-chloro-3-nitrophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 115930981
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 81213687
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
CID 81214135
(2-amino-3-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212668
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81213777
(2-hydrazinylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81214213
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
(2-chloro-4,5-dimethylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 110027448
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 115869211
4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide
CID 115931399

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 115931366) is (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CO)CN1C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is QBNWBEOXFMGGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8-7-21-9(6-17)5-15(8)13(18)10-3-2-4-11(12(10)14)16(19)20/h2-4,8-9,17H,5-7H2,1H3.
What are the key properties of (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 314.73 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 115931366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).