4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine

C12H17Cl2N3O4 — CID 6936775

IUPAC4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine
SMILESCC[C@H]1CO/C(=C(/C(=C(Cl)Cl)N2CCOCC2)[N+](=O)[O-])N1
InChIInChI=1S/C12H17Cl2N3O4/c1-2-8-7-21-12(15-8)10(17(18)19)9(11(13)14)16-3-5-20-6-4-16/h8,15H,2-7H2,1H3/b12-10-/t8-/m0/s1
InChIKeyGXFWRYRILXIBBU-UGFBRPNYSA-N
MW338.19 g/mol
LogP1.81
Rot. Bonds4

About 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine

4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine (PubChem CID 6936775) has the molecular formula C12H17Cl2N3O4 and a molecular weight of 338.19 g/mol. Its IUPAC name is 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine.

Molecular Properties

Compound Name4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine
PubChem CID6936775
Molecular FormulaC12H17Cl2N3O4
Molecular Weight338.19 g/mol
Exact Mass337.06
IUPAC Name4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine
SMILESCC[C@H]1CO/C(=C(/C(=C(Cl)Cl)N2CCOCC2)[N+](=O)[O-])N1
InChIInChI=1S/C12H17Cl2N3O4/c1-2-8-7-21-12(15-8)10(17(18)19)9(11(13)14)16-3-5-20-6-4-16/h8,15H,2-7H2,1H3/b12-10-/t8-/m0/s1
InChIKeyGXFWRYRILXIBBU-UGFBRPNYSA-N
XLogP1.81
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine?
The IUPAC name of 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine (CID 6936775) is 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine.
What is the SMILES notation for 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine?
The canonical SMILES for 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine is CC[C@H]1CO/C(=C(/C(=C(Cl)Cl)N2CCOCC2)[N+](=O)[O-])N1.
What is the InChIKey of 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine?
The InChIKey is GXFWRYRILXIBBU-UGFBRPNYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O4/c1-2-8-7-21-12(15-8)10(17(18)19)9(11(13)14)16-3-5-20-6-4-16/h8,15H,2-7H2,1H3/b12-10-/t8-/m0/s1.
What are the key properties of 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine?
4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine has a molecular weight of 338.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine is sourced from PubChem (CID 6936775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).