1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione

C16H14N2O4 — CID 19729

IUPAC1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC)c1C2=O
InChIInChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3
InChIKeyOKZNPGWYVNZKKZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.96
Rot. Bonds2

About 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione

1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione (PubChem CID 19729) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione
PubChem CID19729
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC)c1C2=O
InChIInChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3
InChIKeyOKZNPGWYVNZKKZ-UHFFFAOYSA-N
XLogP1.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.96
H-Bond Donors ≤ 54
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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione?
The IUPAC name of 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione (CID 19729) is 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione?
The canonical SMILES for 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione is CNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC)c1C2=O.
What is the InChIKey of 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione?
The InChIKey is OKZNPGWYVNZKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3.
What are the key properties of 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione?
1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione has a molecular weight of 298.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 19729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).