2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione

C17H11ClO3 — CID 71652183

IUPAC2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione
SMILESO=C1C=C(C(O)c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H11ClO3/c18-11-5-3-4-10(8-11)16(20)14-9-15(19)12-6-1-2-7-13(12)17(14)21/h1-9,16,20H
InChIKeyZSTJENCYAJKOBW-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.38
Rot. Bonds2

About 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione

2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione (PubChem CID 71652183) has the molecular formula C17H11ClO3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione
PubChem CID71652183
Molecular FormulaC17H11ClO3
Molecular Weight298.73 g/mol
Exact Mass298.04
IUPAC Name2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione
SMILESO=C1C=C(C(O)c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H11ClO3/c18-11-5-3-4-10(8-11)16(20)14-9-15(19)12-6-1-2-7-13(12)17(14)21/h1-9,16,20H
InChIKeyZSTJENCYAJKOBW-UHFFFAOYSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione (CID 71652183) is 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione is O=C1C=C(C(O)c2cccc(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione?
The InChIKey is ZSTJENCYAJKOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO3/c18-11-5-3-4-10(8-11)16(20)14-9-15(19)12-6-1-2-7-13(12)17(14)21/h1-9,16,20H.
What are the key properties of 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione?
2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione has a molecular weight of 298.73 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione is sourced from PubChem (CID 71652183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).