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

C14H19Cl2N3O — CID 97465011

IUPAC(1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one
SMILESCC(=O)/C(=N\N[C@H]1C(Cl)=CC=C[C@@H]1Cl)N1CCCCC1
InChIInChI=1S/C14H19Cl2N3O/c1-10(20)14(19-8-3-2-4-9-19)18-17-13-11(15)6-5-7-12(13)16/h5-7,11,13,17H,2-4,8-9H2,1H3/b18-14+/t11-,13+/m0/s1
InChIKeyJQWMUVYHEKJNMI-ZMJIVUTCSA-N
MW316.23 g/mol
LogP2.63
Rot. Bonds3

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

(1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one (PubChem CID 97465011) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one.

Molecular Properties

Compound Name(1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one
PubChem CID97465011
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name(1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one
SMILESCC(=O)/C(=N\N[C@H]1C(Cl)=CC=C[C@@H]1Cl)N1CCCCC1
InChIInChI=1S/C14H19Cl2N3O/c1-10(20)14(19-8-3-2-4-9-19)18-17-13-11(15)6-5-7-12(13)16/h5-7,11,13,17H,2-4,8-9H2,1H3/b18-14+/t11-,13+/m0/s1
InChIKeyJQWMUVYHEKJNMI-ZMJIVUTCSA-N
XLogP2.63
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one?
The IUPAC name of (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one (CID 97465011) is (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one.
What is the SMILES notation for (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one?
The canonical SMILES for (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one is CC(=O)/C(=N\N[C@H]1C(Cl)=CC=C[C@@H]1Cl)N1CCCCC1.
What is the InChIKey of (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one?
The InChIKey is JQWMUVYHEKJNMI-ZMJIVUTCSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c1-10(20)14(19-8-3-2-4-9-19)18-17-13-11(15)6-5-7-12(13)16/h5-7,11,13,17H,2-4,8-9H2,1H3/b18-14+/t11-,13+/m0/s1.
What are the key properties of (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one?
(1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one has a molecular weight of 316.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[[(1R,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]hydrazinylidene]-1-piperidin-1-ylpropan-2-one is sourced from PubChem (CID 97465011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).