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

C8H10Cl3NO — CID 67205124

IUPAC(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride
SMILESCC(N)C1=C(Cl)C(=O)[C@@H](Cl)C=C1.Cl
InChIInChI=1S/C8H9Cl2NO.ClH/c1-4(11)5-2-3-6(9)8(12)7(5)10;/h2-4,6H,11H2,1H3;1H/t4?,6-;/m0./s1
InChIKeyPJBAXOGPQULMPY-HUBWGQNGSA-N
MW242.53 g/mol
LogP1.99
Rot. Bonds1

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

(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride (PubChem CID 67205124) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride.

Molecular Properties

Compound Name(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride
PubChem CID67205124
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Name(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride
SMILESCC(N)C1=C(Cl)C(=O)[C@@H](Cl)C=C1.Cl
InChIInChI=1S/C8H9Cl2NO.ClH/c1-4(11)5-2-3-6(9)8(12)7(5)10;/h2-4,6H,11H2,1H3;1H/t4?,6-;/m0./s1
InChIKeyPJBAXOGPQULMPY-HUBWGQNGSA-N
XLogP1.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 51.99
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;hydrochloride?
The IUPAC name of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride (CID 67205124) is (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride.
What is the SMILES notation for (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride?
The canonical SMILES for (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride is CC(N)C1=C(Cl)C(=O)[C@@H](Cl)C=C1.Cl.
What is the InChIKey of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride?
The InChIKey is PJBAXOGPQULMPY-HUBWGQNGSA-N. The full InChI is InChI=1S/C8H9Cl2NO.ClH/c1-4(11)5-2-3-6(9)8(12)7(5)10;/h2-4,6H,11H2,1H3;1H/t4?,6-;/m0./s1.
What are the key properties of (6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride?
(6S)-3-(1-aminoethyl)-2,6-dichlorocyclohexa-2,4-dien-1-one;hydrochloride has a molecular weight of 242.53 g/mol, XLogP of 1.99, 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;hydrochloride is sourced from PubChem (CID 67205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).