1-amino-4-bromo-2-ethylanthracene-9,10-dione

C16H12BrNO2 — CID 68701733

IUPAC1-amino-4-bromo-2-ethylanthracene-9,10-dione
SMILESCCc1cc(Br)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12BrNO2/c1-2-8-7-11(17)12-13(14(8)18)16(20)10-6-4-3-5-9(10)15(12)19/h3-7H,2,18H2,1H3
InChIKeyKUTIJEXPGCAVBG-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.37
Rot. Bonds1

About 1-amino-4-bromo-2-ethylanthracene-9,10-dione

1-amino-4-bromo-2-ethylanthracene-9,10-dione (PubChem CID 68701733) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-amino-4-bromo-2-ethylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-bromo-2-ethylanthracene-9,10-dione
PubChem CID68701733
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name1-amino-4-bromo-2-ethylanthracene-9,10-dione
SMILESCCc1cc(Br)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12BrNO2/c1-2-8-7-11(17)12-13(14(8)18)16(20)10-6-4-3-5-9(10)15(12)19/h3-7H,2,18H2,1H3
InChIKeyKUTIJEXPGCAVBG-UHFFFAOYSA-N
XLogP3.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-bromo-2-ethylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-bromo-2-ethylanthracene-9,10-dione (CID 68701733) is 1-amino-4-bromo-2-ethylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-bromo-2-ethylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-bromo-2-ethylanthracene-9,10-dione is CCc1cc(Br)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-bromo-2-ethylanthracene-9,10-dione?
The InChIKey is KUTIJEXPGCAVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-2-8-7-11(17)12-13(14(8)18)16(20)10-6-4-3-5-9(10)15(12)19/h3-7H,2,18H2,1H3.
What are the key properties of 1-amino-4-bromo-2-ethylanthracene-9,10-dione?
1-amino-4-bromo-2-ethylanthracene-9,10-dione has a molecular weight of 330.18 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromo-2-ethylanthracene-9,10-dione is sourced from PubChem (CID 68701733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).