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

C17H14N2O4 — CID 57329448

IUPAC7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21
InChIInChI=1S/C17H14N2O4/c20-13-4-3-10(8-15(13)22)5-7-18-12-9-14(21)11-2-1-6-19-16(11)17(12)23/h1-4,6,8-9,18,20,22H,5,7H2
InChIKeyMRNXQPZAPRGMKF-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.59
Rot. Bonds4

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

7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione (PubChem CID 57329448) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione
PubChem CID57329448
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21
InChIInChI=1S/C17H14N2O4/c20-13-4-3-10(8-15(13)22)5-7-18-12-9-14(21)11-2-1-6-19-16(11)17(12)23/h1-4,6,8-9,18,20,22H,5,7H2
InChIKeyMRNXQPZAPRGMKF-UHFFFAOYSA-N
XLogP1.59
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione?
The IUPAC name of 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione (CID 57329448) is 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione is O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21.
What is the InChIKey of 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione?
The InChIKey is MRNXQPZAPRGMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-13-4-3-10(8-15(13)22)5-7-18-12-9-14(21)11-2-1-6-19-16(11)17(12)23/h1-4,6,8-9,18,20,22H,5,7H2.
What are the key properties of 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione?
7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione has a molecular weight of 310.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dihydroxyphenyl)ethylamino]quinoline-5,8-dione is sourced from PubChem (CID 57329448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).