2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione

C12H7Cl3O3 — CID 14831726

IUPAC2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
SMILESO=C1C=C(C(O)C(Cl)(Cl)Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H7Cl3O3/c13-12(14,15)11(18)8-5-9(16)6-3-1-2-4-7(6)10(8)17/h1-5,11,18H
InChIKeyGATPOCRLZYGKRG-UHFFFAOYSA-N
MW305.54 g/mol
LogP2.72
Rot. Bonds1

About 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione

2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione (PubChem CID 14831726) has the molecular formula C12H7Cl3O3 and a molecular weight of 305.54 g/mol. Its IUPAC name is 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
PubChem CID14831726
Molecular FormulaC12H7Cl3O3
Molecular Weight305.54 g/mol
Exact Mass303.95
IUPAC Name2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
SMILESO=C1C=C(C(O)C(Cl)(Cl)Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H7Cl3O3/c13-12(14,15)11(18)8-5-9(16)6-3-1-2-4-7(6)10(8)17/h1-5,11,18H
InChIKeyGATPOCRLZYGKRG-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione?
The IUPAC name of 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione (CID 14831726) is 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione is O=C1C=C(C(O)C(Cl)(Cl)Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione?
The InChIKey is GATPOCRLZYGKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3O3/c13-12(14,15)11(18)8-5-9(16)6-3-1-2-4-7(6)10(8)17/h1-5,11,18H.
What are the key properties of 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione?
2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione has a molecular weight of 305.54 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione is sourced from PubChem (CID 14831726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).