1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol

C₈H₁₁Cl₂NO — CID 19833115

About 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol

1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 19833115) has the molecular formula C₈H₁₁Cl₂NO and a molecular weight of 208.09 g/mol. Its IUPAC name is 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

• Compound Name: 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol
• PubChem CID: 19833115
• Molecular Formula: C₈H₁₁Cl₂NO
• Molecular Weight: 208.09 g/mol
• Exact Mass: 207.02
• IUPAC Name: 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol
• SMILES: CC(O)C1C=CC(Cl)=CC1(N)Cl
• InChI: InChI=1S/C8H11Cl2NO/c1-5(12)7-3-2-6(9)4-8(7,10)11/h2-5,7,12H,11H2,1H3
• InChIKey: UPDRTOXAKAYTFK-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.09
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol?

The IUPAC name of 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol (CID 19833115) is 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol.

What is the SMILES notation for 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol?

The canonical SMILES for 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol is CC(O)C1C=CC(Cl)=CC1(N)Cl.

What is the InChIKey of 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol?

The InChIKey is UPDRTOXAKAYTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2NO/c1-5(12)7-3-2-6(9)4-8(7,10)11/h2-5,7,12H,11H2,1H3.

What are the key properties of 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol?

1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 208.09 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 19833115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19833115 — identifiers, structure, computed properties (public domain)

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