1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione

C17H15NO5 — CID 57184138

IUPAC1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
SMILESCC(O)COc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO5/c1-8(19)7-23-12-6-11(20)13-14(15(12)18)17(22)10-5-3-2-4-9(10)16(13)21/h2-6,8,19-20H,7,18H2,1H3
InChIKeyDVLYNLUBFCYLSJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.51
Rot. Bonds3

About 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione

1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione (PubChem CID 57184138) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
PubChem CID57184138
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
SMILESCC(O)COc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO5/c1-8(19)7-23-12-6-11(20)13-14(15(12)18)17(22)10-5-3-2-4-9(10)16(13)21/h2-6,8,19-20H,7,18H2,1H3
InChIKeyDVLYNLUBFCYLSJ-UHFFFAOYSA-N
XLogP1.51
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.51
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione (CID 57184138) is 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione is CC(O)COc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione?
The InChIKey is DVLYNLUBFCYLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-8(19)7-23-12-6-11(20)13-14(15(12)18)17(22)10-5-3-2-4-9(10)16(13)21/h2-6,8,19-20H,7,18H2,1H3.
What are the key properties of 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione?
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione has a molecular weight of 313.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione is sourced from PubChem (CID 57184138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).