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

C8H11Cl2NO — CID 19833115

IUPAC1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol
SMILESCC(O)C1C=CC(Cl)=CC1(N)Cl
InChIInChI=1S/C8H11Cl2NO/c1-5(12)7-3-2-6(9)4-8(7,10)11/h2-5,7,12H,11H2,1H3
InChIKeyUPDRTOXAKAYTFK-UHFFFAOYSA-N
MW208.09 g/mol
LogP1.57
Rot. Bonds1

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 Name1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol
PubChem CID19833115
Molecular FormulaC8H11Cl2NO
Molecular Weight208.09 g/mol
Exact Mass207.02
IUPAC Name1-(6-amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol
SMILESCC(O)C1C=CC(Cl)=CC1(N)Cl
InChIInChI=1S/C8H11Cl2NO/c1-5(12)7-3-2-6(9)4-8(7,10)11/h2-5,7,12H,11H2,1H3
InChIKeyUPDRTOXAKAYTFK-UHFFFAOYSA-N
XLogP1.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).