2-amino-4-chloro-3,5,6-trideuteriophenol

C6H6ClNO — CID 156612489

IUPAC2-amino-4-chloro-3,5,6-trideuteriophenol
SMILES[2H]c1c([2H])c(Cl)c([2H])c(N)c1O
InChIInChI=1S/C6H6ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2/i1D,2D,3D
InChIKeySWFNPENEBHAHEB-CBYSEHNBSA-N
MW146.59 g/mol
LogP1.63
Rot. Bonds

About 2-amino-4-chloro-3,5,6-trideuteriophenol

2-amino-4-chloro-3,5,6-trideuteriophenol (PubChem CID 156612489) has the molecular formula C6H6ClNO and a molecular weight of 146.59 g/mol. Its IUPAC name is 2-amino-4-chloro-3,5,6-trideuteriophenol.

Molecular Properties

Compound Name2-amino-4-chloro-3,5,6-trideuteriophenol
PubChem CID156612489
Molecular FormulaC6H6ClNO
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name2-amino-4-chloro-3,5,6-trideuteriophenol
SMILES[2H]c1c([2H])c(Cl)c([2H])c(N)c1O
InChIInChI=1S/C6H6ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2/i1D,2D,3D
InChIKeySWFNPENEBHAHEB-CBYSEHNBSA-N
XLogP1.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.59
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-3,5,6-trideuteriophenol?
The IUPAC name of 2-amino-4-chloro-3,5,6-trideuteriophenol (CID 156612489) is 2-amino-4-chloro-3,5,6-trideuteriophenol.
What is the SMILES notation for 2-amino-4-chloro-3,5,6-trideuteriophenol?
The canonical SMILES for 2-amino-4-chloro-3,5,6-trideuteriophenol is [2H]c1c([2H])c(Cl)c([2H])c(N)c1O.
What is the InChIKey of 2-amino-4-chloro-3,5,6-trideuteriophenol?
The InChIKey is SWFNPENEBHAHEB-CBYSEHNBSA-N. The full InChI is InChI=1S/C6H6ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2/i1D,2D,3D.
What are the key properties of 2-amino-4-chloro-3,5,6-trideuteriophenol?
2-amino-4-chloro-3,5,6-trideuteriophenol has a molecular weight of 146.59 g/mol, XLogP of 1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-3,5,6-trideuteriophenol is sourced from PubChem (CID 156612489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).