4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol

C14H14N2O4 — CID 170850546

IUPAC4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol
SMILESNc1cccc2c1Cc1c(O)c(O)c(O)c(N)c1C2O
InChIInChI=1S/C14H14N2O4/c15-8-3-1-2-5-6(8)4-7-9(11(5)17)10(16)13(19)14(20)12(7)18/h1-3,11,17-20H,4,15-16H2
InChIKeyKRMPYZXATXUPHK-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.95
Rot. Bonds

About 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol

4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol (PubChem CID 170850546) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol.

Molecular Properties

Compound Name4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol
PubChem CID170850546
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol
SMILESNc1cccc2c1Cc1c(O)c(O)c(O)c(N)c1C2O
InChIInChI=1S/C14H14N2O4/c15-8-3-1-2-5-6(8)4-7-9(11(5)17)10(16)13(19)14(20)12(7)18/h1-3,11,17-20H,4,15-16H2
InChIKeyKRMPYZXATXUPHK-UHFFFAOYSA-N
XLogP0.95
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.28
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol?
The IUPAC name of 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol (CID 170850546) is 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol.
What is the SMILES notation for 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol?
The canonical SMILES for 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol is Nc1cccc2c1Cc1c(O)c(O)c(O)c(N)c1C2O.
What is the InChIKey of 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol?
The InChIKey is KRMPYZXATXUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c15-8-3-1-2-5-6(8)4-7-9(11(5)17)10(16)13(19)14(20)12(7)18/h1-3,11,17-20H,4,15-16H2.
What are the key properties of 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol?
4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol has a molecular weight of 274.28 g/mol, XLogP of 0.95, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-9,10-dihydroanthracene-1,2,3,10-tetrol is sourced from PubChem (CID 170850546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).