2,6-diamino-1,5-dibromoanthracene-9,10-dione

C14H8Br2N2O2 — CID 154199011

IUPAC2,6-diamino-1,5-dibromoanthracene-9,10-dione
SMILESNc1ccc2c(c1Br)C(=O)c1ccc(N)c(Br)c1C2=O
InChIInChI=1S/C14H8Br2N2O2/c15-11-7(17)3-1-5-9(11)14(20)6-2-4-8(18)12(16)10(6)13(5)19/h1-4H,17-18H2
InChIKeyPJBOBESYWHMKBT-UHFFFAOYSA-N
MW396.04 g/mol
LogP3.15
Rot. Bonds

About 2,6-diamino-1,5-dibromoanthracene-9,10-dione

2,6-diamino-1,5-dibromoanthracene-9,10-dione (PubChem CID 154199011) has the molecular formula C14H8Br2N2O2 and a molecular weight of 396.04 g/mol. Its IUPAC name is 2,6-diamino-1,5-dibromoanthracene-9,10-dione.

Molecular Properties

Compound Name2,6-diamino-1,5-dibromoanthracene-9,10-dione
PubChem CID154199011
Molecular FormulaC14H8Br2N2O2
Molecular Weight396.04 g/mol
Exact Mass393.90
IUPAC Name2,6-diamino-1,5-dibromoanthracene-9,10-dione
SMILESNc1ccc2c(c1Br)C(=O)c1ccc(N)c(Br)c1C2=O
InChIInChI=1S/C14H8Br2N2O2/c15-11-7(17)3-1-5-9(11)14(20)6-2-4-8(18)12(16)10(6)13(5)19/h1-4H,17-18H2
InChIKeyPJBOBESYWHMKBT-UHFFFAOYSA-N
XLogP3.15
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-1,5-dibromoanthracene-9,10-dione?
The IUPAC name of 2,6-diamino-1,5-dibromoanthracene-9,10-dione (CID 154199011) is 2,6-diamino-1,5-dibromoanthracene-9,10-dione.
What is the SMILES notation for 2,6-diamino-1,5-dibromoanthracene-9,10-dione?
The canonical SMILES for 2,6-diamino-1,5-dibromoanthracene-9,10-dione is Nc1ccc2c(c1Br)C(=O)c1ccc(N)c(Br)c1C2=O.
What is the InChIKey of 2,6-diamino-1,5-dibromoanthracene-9,10-dione?
The InChIKey is PJBOBESYWHMKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2N2O2/c15-11-7(17)3-1-5-9(11)14(20)6-2-4-8(18)12(16)10(6)13(5)19/h1-4H,17-18H2.
What are the key properties of 2,6-diamino-1,5-dibromoanthracene-9,10-dione?
2,6-diamino-1,5-dibromoanthracene-9,10-dione has a molecular weight of 396.04 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-1,5-dibromoanthracene-9,10-dione is sourced from PubChem (CID 154199011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).