4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine

C12H16BrCl2N3O4 — CID 3005112

IUPAC4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine
SMILESO=[N+]([O-])C(=C(N1CCOCC1)N1CCOCC1)/C(Cl)=C(/Cl)Br
InChIInChI=1S/C12H16BrCl2N3O4/c13-11(15)9(14)10(18(19)20)12(16-1-5-21-6-2-16)17-3-7-22-8-4-17/h1-8H2/b11-9-
InChIKeyQYGRCTZLAAEGJX-LUAWRHEFSA-N
MW417.09 g/mol
LogP2.14
Rot. Bonds4

About 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine

4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine (PubChem CID 3005112) has the molecular formula C12H16BrCl2N3O4 and a molecular weight of 417.09 g/mol. Its IUPAC name is 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine.

Molecular Properties

Compound Name4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine
PubChem CID3005112
Molecular FormulaC12H16BrCl2N3O4
Molecular Weight417.09 g/mol
Exact Mass414.97
IUPAC Name4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine
SMILESO=[N+]([O-])C(=C(N1CCOCC1)N1CCOCC1)/C(Cl)=C(/Cl)Br
InChIInChI=1S/C12H16BrCl2N3O4/c13-11(15)9(14)10(18(19)20)12(16-1-5-21-6-2-16)17-3-7-22-8-4-17/h1-8H2/b11-9-
InChIKeyQYGRCTZLAAEGJX-LUAWRHEFSA-N
XLogP2.14
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.09
LogP ≤ 52.14
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine?
The IUPAC name of 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine (CID 3005112) is 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine.
What is the SMILES notation for 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine?
The canonical SMILES for 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine is O=[N+]([O-])C(=C(N1CCOCC1)N1CCOCC1)/C(Cl)=C(/Cl)Br.
What is the InChIKey of 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine?
The InChIKey is QYGRCTZLAAEGJX-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H16BrCl2N3O4/c13-11(15)9(14)10(18(19)20)12(16-1-5-21-6-2-16)17-3-7-22-8-4-17/h1-8H2/b11-9-.
What are the key properties of 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine?
4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine has a molecular weight of 417.09 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine is sourced from PubChem (CID 3005112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).