1-amino-4-bromoanthracene-9,10-dione

C14H8BrNO2 — CID 627326

IUPAC1-amino-4-bromoanthracene-9,10-dione
SMILESNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8BrNO2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,16H2
InChIKeyJOVRIPGYHSRFFR-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.81
Rot. Bonds

About 1-amino-4-bromoanthracene-9,10-dione

1-amino-4-bromoanthracene-9,10-dione (PubChem CID 627326) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 1-amino-4-bromoanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-bromoanthracene-9,10-dione
PubChem CID627326
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name1-amino-4-bromoanthracene-9,10-dione
SMILESNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8BrNO2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,16H2
InChIKeyJOVRIPGYHSRFFR-UHFFFAOYSA-N
XLogP2.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.81
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-bromoanthracene-9,10-dione?
The IUPAC name of 1-amino-4-bromoanthracene-9,10-dione (CID 627326) is 1-amino-4-bromoanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-bromoanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-bromoanthracene-9,10-dione is Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-bromoanthracene-9,10-dione?
The InChIKey is JOVRIPGYHSRFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,16H2.
What are the key properties of 1-amino-4-bromoanthracene-9,10-dione?
1-amino-4-bromoanthracene-9,10-dione has a molecular weight of 302.13 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromoanthracene-9,10-dione is sourced from PubChem (CID 627326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).