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

C13H15ClN2O4 — CID 104958547

IUPAC(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Cl)C[C@H](C)O1
InChIInChI=1S/C13H15ClN2O4/c1-8-6-15(7-9(2)20-8)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyKMTVPABEGPWYAC-DTORHVGOSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds2

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

(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 104958547) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID104958547
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Cl)C[C@H](C)O1
InChIInChI=1S/C13H15ClN2O4/c1-8-6-15(7-9(2)20-8)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyKMTVPABEGPWYAC-DTORHVGOSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
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

(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
(3-amino-2-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957666
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
(2-chloro-3-nitrophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 115930981
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 115931036
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
(2-amino-3-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 113331638
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 104958547) is (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Cl)C[C@H](C)O1.
What is the InChIKey of (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is KMTVPABEGPWYAC-DTORHVGOSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-6-15(7-9(2)20-8)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,8-9H,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 298.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 104958547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).