1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione

C17H15NO4 — CID 14094543

IUPAC1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione
SMILESCCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO4/c1-2-7-18-11-8-12(19)13-14(17(11)22)16(21)10-6-4-3-5-9(10)15(13)20/h3-6,8,18-19,22H,2,7H2,1H3
InChIKeyKQHCWFXVQOTLNB-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.70
Rot. Bonds3

About 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione

1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione (PubChem CID 14094543) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione
PubChem CID14094543
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione
SMILESCCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO4/c1-2-7-18-11-8-12(19)13-14(17(11)22)16(21)10-6-4-3-5-9(10)15(13)20/h3-6,8,18-19,22H,2,7H2,1H3
InChIKeyKQHCWFXVQOTLNB-UHFFFAOYSA-N
XLogP2.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione (CID 14094543) is 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione is CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione?
The InChIKey is KQHCWFXVQOTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-7-18-11-8-12(19)13-14(17(11)22)16(21)10-6-4-3-5-9(10)15(13)20/h3-6,8,18-19,22H,2,7H2,1H3.
What are the key properties of 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione?
1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione has a molecular weight of 297.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-(propylamino)anthracene-9,10-dione is sourced from PubChem (CID 14094543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).