7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione

C17H12Cl2N2O3 — CID 57329287

IUPAC7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ncccc21
InChIInChI=1S/C17H12Cl2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,20,23H,3,5H2
InChIKeyPMIABBBTRIAFJE-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.19
Rot. Bonds4

About 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione

7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione (PubChem CID 57329287) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione
PubChem CID57329287
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ncccc21
InChIInChI=1S/C17H12Cl2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,20,23H,3,5H2
InChIKeyPMIABBBTRIAFJE-UHFFFAOYSA-N
XLogP3.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione?
The IUPAC name of 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione (CID 57329287) is 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione is O=C1C=C(NCCc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ncccc21.
What is the InChIKey of 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione?
The InChIKey is PMIABBBTRIAFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,20,23H,3,5H2.
What are the key properties of 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione?
7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione has a molecular weight of 363.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]quinoline-5,8-dione is sourced from PubChem (CID 57329287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).