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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Related Compounds

4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine
CID 6142045
8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 171115289
4-[(Z)-2-bromo-2-nitro-1-phenylethenyl]morpholine
CID 921984
1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane
CID 10078492
4-[(E)-2-nitro-1,2-diphenylethenyl]morpholine
CID 14814554
4-[(Z)-2-nitro-1,2-diphenylethenyl]morpholine
CID 12972641
(Z)-2,3-dichloro-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 14143339
(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole
CID 6254859
2-chloroacetyl chloride;dimorpholin-4-ylmethanone
CID 174889845
morpholine-4-carbonyl chloride;morpholine-4-carboxamide
CID 160802379
3-morpholin-4-yl-2-nitro-1-N,1-N'-diphenyl-3-phenyliminoprop-1-ene-1,1-diamine
CID 100954106
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828

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).