1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione

C20H14N2O4 — CID 19089714

IUPAC1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
SMILESNc1cc(Oc2cccc(O)c2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O4/c21-14-9-15(26-11-5-3-4-10(23)8-11)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,21-22H2
InChIKeyIWXOHZJVQLVTMN-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.12
Rot. Bonds2

About 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione

1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione (PubChem CID 19089714) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
PubChem CID19089714
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
SMILESNc1cc(Oc2cccc(O)c2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O4/c21-14-9-15(26-11-5-3-4-10(23)8-11)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,21-22H2
InChIKeyIWXOHZJVQLVTMN-UHFFFAOYSA-N
XLogP3.12
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione (CID 19089714) is 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione is Nc1cc(Oc2cccc(O)c2)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione?
The InChIKey is IWXOHZJVQLVTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c21-14-9-15(26-11-5-3-4-10(23)8-11)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,21-22H2.
What are the key properties of 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione?
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione has a molecular weight of 346.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 19089714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).