2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione

C22H16N2O4 — CID 138962730

IUPAC2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione
SMILESO=C1C(Nc2ccccc2)=C(Nc2ccccc2)C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C22H16N2O4/c25-15-11-12-16(26)18-17(15)21(27)19(23-13-7-3-1-4-8-13)20(22(18)28)24-14-9-5-2-6-10-14/h1-12,23-26H
InChIKeyNEYSHRAIFIYWNO-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.91
Rot. Bonds4

About 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione

2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 138962730) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID138962730
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione
SMILESO=C1C(Nc2ccccc2)=C(Nc2ccccc2)C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C22H16N2O4/c25-15-11-12-16(26)18-17(15)21(27)19(23-13-7-3-1-4-8-13)20(22(18)28)24-14-9-5-2-6-10-14/h1-12,23-26H
InChIKeyNEYSHRAIFIYWNO-UHFFFAOYSA-N
XLogP3.91
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione (CID 138962730) is 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione is O=C1C(Nc2ccccc2)=C(Nc2ccccc2)C(=O)c2c(O)ccc(O)c21.
What is the InChIKey of 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is NEYSHRAIFIYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-15-11-12-16(26)18-17(15)21(27)19(23-13-7-3-1-4-8-13)20(22(18)28)24-14-9-5-2-6-10-14/h1-12,23-26H.
What are the key properties of 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione?
2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 372.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dianilino-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 138962730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).