(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone

C13H14Cl2N2O4 — CID 107187498

IUPAC(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C(C)CO1
InChIInChI=1S/C13H14Cl2N2O4/c1-7-6-21-8(2)5-16(7)13(18)10-3-9(17(19)20)4-11(14)12(10)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMEAHSSWARKNNGH-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.15
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone

(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone (PubChem CID 107187498) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
PubChem CID107187498
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C(C)CO1
InChIInChI=1S/C13H14Cl2N2O4/c1-7-6-21-8(2)5-16(7)13(18)10-3-9(17(19)20)4-11(14)12(10)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMEAHSSWARKNNGH-UHFFFAOYSA-N
XLogP3.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107188928
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
(2,5-dimethylmorpholin-4-yl)-(5-hydrazinyl-2-nitrophenyl)methanone
CID 62242699
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(4-amino-2-chlorophenyl)-(2,5-dimethylmorpholin-4-yl)methanone;hydrochloride
CID 119729193
(4-chloro-6-methyl-3-pyridinyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 81226044
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone (CID 107187498) is (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C(C)CO1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone?
The InChIKey is MEAHSSWARKNNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-7-6-21-8(2)5-16(7)13(18)10-3-9(17(19)20)4-11(14)12(10)15/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone has a molecular weight of 333.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 107187498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).