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

C8H12ClNO — CID 158143112

IUPAC1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
SMILESCC(O)C1(Cl)C=CC=CC1N
InChIInChI=1S/C8H12ClNO/c1-6(11)8(9)5-3-2-4-7(8)10/h2-7,11H,10H2,1H3
InChIKeyFUELSDQAYMBQAH-UHFFFAOYSA-N
MW173.64 g/mol
LogP0.80
Rot. Bonds1

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

1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 158143112) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

Compound Name1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
PubChem CID158143112
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
SMILESCC(O)C1(Cl)C=CC=CC1N
InChIInChI=1S/C8H12ClNO/c1-6(11)8(9)5-3-2-4-7(8)10/h2-7,11H,10H2,1H3
InChIKeyFUELSDQAYMBQAH-UHFFFAOYSA-N
XLogP0.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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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Related Compounds

1-(6-Amino-4,6-dichlorocyclohexa-2,4-dien-1-yl)ethanol
CID 19833115
2-(6-Amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
CID 68801806
(6-Amino-2-methylcyclohexa-2,4-dien-1-yl)methanol
CID 132264489
[(6S)-6-amino-2-methylcyclohexa-2,4-dien-1-yl]methanol
CID 134550730
(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol
CID 139685100
(6-Amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol
CID 163911436

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
The IUPAC name of 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol (CID 158143112) is 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol.
What is the SMILES notation for 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
The canonical SMILES for 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol is CC(O)C1(Cl)C=CC=CC1N.
What is the InChIKey of 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
The InChIKey is FUELSDQAYMBQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-6(11)8(9)5-3-2-4-7(8)10/h2-7,11H,10H2,1H3.
What are the key properties of 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol?
1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 173.64 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 158143112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).