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

C8H12ClNO — CID 68801806

IUPAC2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
SMILESNC1C=CC=CC1(Cl)CCO
InChIInChI=1S/C8H12ClNO/c9-8(5-6-11)4-2-1-3-7(8)10/h1-4,7,11H,5-6,10H2
InChIKeyXOQDJDFWVKSRGF-UHFFFAOYSA-N
MW173.64 g/mol
LogP0.80
Rot. Bonds2

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

2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 68801806) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

Compound Name2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
PubChem CID68801806
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
SMILESNC1C=CC=CC1(Cl)CCO
InChIInChI=1S/C8H12ClNO/c9-8(5-6-11)4-2-1-3-7(8)10/h1-4,7,11H,5-6,10H2
InChIKeyXOQDJDFWVKSRGF-UHFFFAOYSA-N
XLogP0.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
The IUPAC name of 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol (CID 68801806) is 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol.
What is the SMILES notation for 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
The canonical SMILES for 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol is NC1C=CC=CC1(Cl)CCO.
What is the InChIKey of 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
The InChIKey is XOQDJDFWVKSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c9-8(5-6-11)4-2-1-3-7(8)10/h1-4,7,11H,5-6,10H2.
What are the key properties of 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 173.64 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 68801806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).