1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione

C14H7Br2NO3 — CID 71442224

IUPAC1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione
SMILESNc1c(Br)cc(O)c2c1C(=O)c1ccc(Br)cc1C2=O
InChIInChI=1S/C14H7Br2NO3/c15-5-1-2-6-7(3-5)14(20)10-9(18)4-8(16)12(17)11(10)13(6)19/h1-4,18H,17H2
InChIKeyKAKQDBARZHAOSF-UHFFFAOYSA-N
MW397.02 g/mol
LogP3.27
Rot. Bonds

About 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione

1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione (PubChem CID 71442224) has the molecular formula C14H7Br2NO3 and a molecular weight of 397.02 g/mol. Its IUPAC name is 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione
PubChem CID71442224
Molecular FormulaC14H7Br2NO3
Molecular Weight397.02 g/mol
Exact Mass394.88
IUPAC Name1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione
SMILESNc1c(Br)cc(O)c2c1C(=O)c1ccc(Br)cc1C2=O
InChIInChI=1S/C14H7Br2NO3/c15-5-1-2-6-7(3-5)14(20)10-9(18)4-8(16)12(17)11(10)13(6)19/h1-4,18H,17H2
InChIKeyKAKQDBARZHAOSF-UHFFFAOYSA-N
XLogP3.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2,6-dibromo-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione (CID 71442224) is 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione is Nc1c(Br)cc(O)c2c1C(=O)c1ccc(Br)cc1C2=O.
What is the InChIKey of 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione?
The InChIKey is KAKQDBARZHAOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2NO3/c15-5-1-2-6-7(3-5)14(20)10-9(18)4-8(16)12(17)11(10)13(6)19/h1-4,18H,17H2.
What are the key properties of 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione?
1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione has a molecular weight of 397.02 g/mol, XLogP of 3.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 71442224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).