3-amino-8-bromo-1-chloroanthracene-9,10-dione

C14H7BrClNO2 — CID 141441152

IUPAC3-amino-8-bromo-1-chloroanthracene-9,10-dione
SMILESNc1cc(Cl)c2c(c1)C(=O)c1cccc(Br)c1C2=O
InChIInChI=1S/C14H7BrClNO2/c15-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(17)5-10(12)16/h1-5H,17H2
InChIKeyNRCGQDNYHNKMBJ-UHFFFAOYSA-N
MW336.57 g/mol
LogP3.46
Rot. Bonds

About 3-amino-8-bromo-1-chloroanthracene-9,10-dione

3-amino-8-bromo-1-chloroanthracene-9,10-dione (PubChem CID 141441152) has the molecular formula C14H7BrClNO2 and a molecular weight of 336.57 g/mol. Its IUPAC name is 3-amino-8-bromo-1-chloroanthracene-9,10-dione.

Molecular Properties

Compound Name3-amino-8-bromo-1-chloroanthracene-9,10-dione
PubChem CID141441152
Molecular FormulaC14H7BrClNO2
Molecular Weight336.57 g/mol
Exact Mass334.93
IUPAC Name3-amino-8-bromo-1-chloroanthracene-9,10-dione
SMILESNc1cc(Cl)c2c(c1)C(=O)c1cccc(Br)c1C2=O
InChIInChI=1S/C14H7BrClNO2/c15-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(17)5-10(12)16/h1-5H,17H2
InChIKeyNRCGQDNYHNKMBJ-UHFFFAOYSA-N
XLogP3.46
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-amino-8-bromo-1-chloroanthracene-9,10-dione?
The IUPAC name of 3-amino-8-bromo-1-chloroanthracene-9,10-dione (CID 141441152) is 3-amino-8-bromo-1-chloroanthracene-9,10-dione.
What is the SMILES notation for 3-amino-8-bromo-1-chloroanthracene-9,10-dione?
The canonical SMILES for 3-amino-8-bromo-1-chloroanthracene-9,10-dione is Nc1cc(Cl)c2c(c1)C(=O)c1cccc(Br)c1C2=O.
What is the InChIKey of 3-amino-8-bromo-1-chloroanthracene-9,10-dione?
The InChIKey is NRCGQDNYHNKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO2/c15-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(17)5-10(12)16/h1-5H,17H2.
What are the key properties of 3-amino-8-bromo-1-chloroanthracene-9,10-dione?
3-amino-8-bromo-1-chloroanthracene-9,10-dione has a molecular weight of 336.57 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-bromo-1-chloroanthracene-9,10-dione is sourced from PubChem (CID 141441152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).