7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione

C16H11ClN2O3 — CID 155903166

IUPAC7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione
SMILESO=C1C(Nc2ccc(CO)cc2)=C(Cl)C(=O)c2ncccc21
InChIInChI=1S/C16H11ClN2O3/c17-12-14(19-10-5-3-9(8-20)4-6-10)15(21)11-2-1-7-18-13(11)16(12)22/h1-7,19-20H,8H2
InChIKeyFKTXGYUFKHBCIY-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.52
Rot. Bonds3

About 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione

7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione (PubChem CID 155903166) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione
PubChem CID155903166
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione
SMILESO=C1C(Nc2ccc(CO)cc2)=C(Cl)C(=O)c2ncccc21
InChIInChI=1S/C16H11ClN2O3/c17-12-14(19-10-5-3-9(8-20)4-6-10)15(21)11-2-1-7-18-13(11)16(12)22/h1-7,19-20H,8H2
InChIKeyFKTXGYUFKHBCIY-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione?
The IUPAC name of 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione (CID 155903166) is 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione.
What is the SMILES notation for 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione?
The canonical SMILES for 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione is O=C1C(Nc2ccc(CO)cc2)=C(Cl)C(=O)c2ncccc21.
What is the InChIKey of 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione?
The InChIKey is FKTXGYUFKHBCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-12-14(19-10-5-3-9(8-20)4-6-10)15(21)11-2-1-7-18-13(11)16(12)22/h1-7,19-20H,8H2.
What are the key properties of 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione?
7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione has a molecular weight of 314.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-(hydroxymethyl)anilino]quinoline-5,8-dione is sourced from PubChem (CID 155903166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).