(1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one

C13H17Cl2N3O2 — CID 97465013

IUPAC(1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one
SMILESCC(=O)/C(=N\N[C@H]1C(Cl)=CC=C[C@H]1Cl)N1CCOCC1
InChIInChI=1S/C13H17Cl2N3O2/c1-9(19)13(18-5-7-20-8-6-18)17-16-12-10(14)3-2-4-11(12)15/h2-4,10,12,16H,5-8H2,1H3/b17-13+/t10-,12-/m1/s1
InChIKeyPZQBRLXAILKVAB-DEHLGRJESA-N
MW318.20 g/mol
LogP1.48
Rot. Bonds3

About (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one

(1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one (PubChem CID 97465013) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one.

Molecular Properties

Compound Name(1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one
PubChem CID97465013
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name(1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one
SMILESCC(=O)/C(=N\N[C@H]1C(Cl)=CC=C[C@H]1Cl)N1CCOCC1
InChIInChI=1S/C13H17Cl2N3O2/c1-9(19)13(18-5-7-20-8-6-18)17-16-12-10(14)3-2-4-11(12)15/h2-4,10,12,16H,5-8H2,1H3/b17-13+/t10-,12-/m1/s1
InChIKeyPZQBRLXAILKVAB-DEHLGRJESA-N
XLogP1.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one
CID 97465011
(1E)-1-[(2,4-dichlorophenyl)hydrazinylidene]-1-morpholin-4-ylpropan-2-one
CID 17388030
(1Z)-1-[(3-chloro-2-methylphenyl)hydrazinylidene]-1-morpholin-4-ylpropan-2-one
CID 6537731
(1Z)-1-[(4-bromophenyl)hydrazinylidene]-1-morpholin-4-ylpropan-2-one
CID 5456303
(5-aminocyclohexa-1,3-dien-1-yl)-morpholin-4-ylmethanone
CID 143493354
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
N-(propan-2-ylideneamino)morpholine-4-carboxamide
CID 130660233
(Z)-3-morpholin-4-ylbut-2-enamide
CID 70579814
(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
CID 66776820
N-acetylmorpholine-4-carboxamide
CID 102407930

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one?
The IUPAC name of (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one (CID 97465013) is (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one.
What is the SMILES notation for (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one?
The canonical SMILES for (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one is CC(=O)/C(=N\N[C@H]1C(Cl)=CC=C[C@H]1Cl)N1CCOCC1.
What is the InChIKey of (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one?
The InChIKey is PZQBRLXAILKVAB-DEHLGRJESA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-9(19)13(18-5-7-20-8-6-18)17-16-12-10(14)3-2-4-11(12)15/h2-4,10,12,16H,5-8H2,1H3/b17-13+/t10-,12-/m1/s1.
What are the key properties of (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one?
(1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one has a molecular weight of 318.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[[(1R,6R)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-morpholin-4-ylpropan-2-one is sourced from PubChem (CID 97465013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).