(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C13H14Cl2N2O4 — CID 107189596

IUPAC(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C[C@H](C)O1
InChIInChI=1S/C13H14Cl2N2O4/c1-7-5-16(6-8(2)21-7)13(18)10-3-9(17(19)20)4-11(14)12(10)15/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyMTSNEPVOSYHFFQ-OCAPTIKFSA-N
MW333.17 g/mol
LogP3.15
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 107189596) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID107189596
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C[C@H](C)O1
InChIInChI=1S/C13H14Cl2N2O4/c1-7-5-16(6-8(2)21-7)13(18)10-3-9(17(19)20)4-11(14)12(10)15/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyMTSNEPVOSYHFFQ-OCAPTIKFSA-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

(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 107187498
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 107189596) is (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C[C@H](C)O1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is MTSNEPVOSYHFFQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-7-5-16(6-8(2)21-7)13(18)10-3-9(17(19)20)4-11(14)12(10)15/h3-4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-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)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 107189596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).