(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one

C8H9Cl2NO — CID 67205125

IUPAC(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one
SMILESCC(N)C1=C(Cl)C(=O)[C@@H](Cl)C=C1
InChIInChI=1S/C8H9Cl2NO/c1-4(11)5-2-3-6(9)8(12)7(5)10/h2-4,6H,11H2,1H3/t4?,6-/m0/s1
InChIKeyOLBDOMWGYZBPOH-RZKHNPSRSA-N
MW206.07 g/mol
LogP1.57
Rot. Bonds1

About (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one

(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one (PubChem CID 67205125) has the molecular formula C8H9Cl2NO and a molecular weight of 206.07 g/mol. Its IUPAC name is (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one
PubChem CID67205125
Molecular FormulaC8H9Cl2NO
Molecular Weight206.07 g/mol
Exact Mass205.01
IUPAC Name(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one
SMILESCC(N)C1=C(Cl)C(=O)[C@@H](Cl)C=C1
InChIInChI=1S/C8H9Cl2NO/c1-4(11)5-2-3-6(9)8(12)7(5)10/h2-4,6H,11H2,1H3/t4?,6-/m0/s1
InChIKeyOLBDOMWGYZBPOH-RZKHNPSRSA-N
XLogP1.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one (CID 67205125) is (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one is CC(N)C1=C(Cl)C(=O)[C@@H](Cl)C=C1.
What is the InChIKey of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one?
The InChIKey is OLBDOMWGYZBPOH-RZKHNPSRSA-N. The full InChI is InChI=1S/C8H9Cl2NO/c1-4(11)5-2-3-6(9)8(12)7(5)10/h2-4,6H,11H2,1H3/t4?,6-/m0/s1.
What are the key properties of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one?
(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one has a molecular weight of 206.07 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67205125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).