N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide

C17H12BrNO3 — CID 70367157

IUPACN-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
SMILESCC(=O)Nc1cc(Br)c2c(c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrNO3/c1-8-13(19-9(2)20)7-12(18)15-14(8)16(21)10-5-3-4-6-11(10)17(15)22/h3-7H,1-2H3,(H,19,20)
InChIKeyFYEFOWXVZVDRNN-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.49
Rot. Bonds1

About N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide

N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide (PubChem CID 70367157) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
PubChem CID70367157
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC NameN-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
SMILESCC(=O)Nc1cc(Br)c2c(c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrNO3/c1-8-13(19-9(2)20)7-12(18)15-14(8)16(21)10-5-3-4-6-11(10)17(15)22/h3-7H,1-2H3,(H,19,20)
InChIKeyFYEFOWXVZVDRNN-UHFFFAOYSA-N
XLogP3.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
CID 18877542
N-(4-bromo-2-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 154173793
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
CID 5083109
N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
CID 70291421
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
N-(8-acetamido-4,5-dibromo-9,10-dioxoanthracen-1-yl)acetamide
CID 4183383
5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 19851230
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
CID 131862171
CID 131862171
N-(3-acetamidoazulen-1-yl)acetamide
CID 86151929
N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 3019962

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide?
The IUPAC name of N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide (CID 70367157) is N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide is CC(=O)Nc1cc(Br)c2c(c1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide?
The InChIKey is FYEFOWXVZVDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-8-13(19-9(2)20)7-12(18)15-14(8)16(21)10-5-3-4-6-11(10)17(15)22/h3-7H,1-2H3,(H,19,20).
What are the key properties of N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide?
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide has a molecular weight of 358.19 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide is sourced from PubChem (CID 70367157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).