4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine

C8H8Cl4N2O3 — CID 6142045

IUPAC4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine
SMILESO=[N+]([O-])/C(Cl)=C(\C(Cl)=C(Cl)Cl)N1CCOCC1
InChIInChI=1S/C8H8Cl4N2O3/c9-5(7(10)11)6(8(12)14(15)16)13-1-3-17-4-2-13/h1-4H2/b8-6+
InChIKeyCLBVOUZCUNLNNN-SOFGYWHQSA-N
MW321.98 g/mol
LogP2.89
Rot. Bonds3

About 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine

4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine (PubChem CID 6142045) has the molecular formula C8H8Cl4N2O3 and a molecular weight of 321.98 g/mol. Its IUPAC name is 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine.

Molecular Properties

Compound Name4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine
PubChem CID6142045
Molecular FormulaC8H8Cl4N2O3
Molecular Weight321.98 g/mol
Exact Mass319.93
IUPAC Name4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine
SMILESO=[N+]([O-])/C(Cl)=C(\C(Cl)=C(Cl)Cl)N1CCOCC1
InChIInChI=1S/C8H8Cl4N2O3/c9-5(7(10)11)6(8(12)14(15)16)13-1-3-17-4-2-13/h1-4H2/b8-6+
InChIKeyCLBVOUZCUNLNNN-SOFGYWHQSA-N
XLogP2.89
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine
CID 3005112
(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
CID 15185263
4-[(3Z)-1,1-dichloro-3-[(4S)-4-ethyl-1,3-oxazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]morpholine
CID 6936775
(2E)-2-[(E)-2,3-dichloro-3-morpholin-4-yl-1-nitroprop-2-enylidene]-3H-1,3-benzoxazole
CID 6254859
1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
CID 11187568
N-hydroxy-2-morpholin-4-yl-2-oxoethanimidoyl chloride
CID 75088881
(Z)-2,3-dichloro-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 14143339
4-[(E)-2-nitro-1,2-diphenylethenyl]morpholine
CID 14814554
4-[(Z)-2-bromo-2-nitro-1-phenylethenyl]morpholine
CID 921984
4-[(Z)-2-nitro-1,2-diphenylethenyl]morpholine
CID 12972641
2-chloroacetyl chloride;dimorpholin-4-ylmethanone
CID 174889845
morpholine-4-carbonyl chloride;morpholine-4-carboxamide
CID 160802379

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine?
The IUPAC name of 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine (CID 6142045) is 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine.
What is the SMILES notation for 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine?
The canonical SMILES for 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine is O=[N+]([O-])/C(Cl)=C(\C(Cl)=C(Cl)Cl)N1CCOCC1.
What is the InChIKey of 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine?
The InChIKey is CLBVOUZCUNLNNN-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H8Cl4N2O3/c9-5(7(10)11)6(8(12)14(15)16)13-1-3-17-4-2-13/h1-4H2/b8-6+.
What are the key properties of 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine?
4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine has a molecular weight of 321.98 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1,3,4,4-tetrachloro-1-nitrobuta-1,3-dien-2-yl]morpholine is sourced from PubChem (CID 6142045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).