N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide

C13H10BrNO3 — CID 70291421

IUPACN-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)C(C)=C(Br)C2=O
InChIInChI=1S/C13H10BrNO3/c1-6-11(14)13(18)8-4-3-5-9(15-7(2)16)10(8)12(6)17/h3-5H,1-2H3,(H,15,16)
InChIKeyZFJMROFTZCACIG-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.69
Rot. Bonds1

About N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide

N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide (PubChem CID 70291421) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
PubChem CID70291421
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC NameN-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)C(C)=C(Br)C2=O
InChIInChI=1S/C13H10BrNO3/c1-6-11(14)13(18)8-4-3-5-9(15-7(2)16)10(8)12(6)17/h3-5H,1-2H3,(H,15,16)
InChIKeyZFJMROFTZCACIG-UHFFFAOYSA-N
XLogP2.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3,4-trioxoisoquinolin-5-yl)acetamide
CID 11572178
N-(9-methylidene-10-oxoanthracen-1-yl)acetamide
CID 138614732
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
CID 70367157
N-[2-(2-acetamido-6-methylphenyl)-3-methylphenyl]acetamide
CID 22971546
N-(3-methyl-4-oxo-2H-indeno[1,2-c]pyrazol-8-yl)acetamide
CID 11096756
5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 19851230
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethane
CID 143956506
CID 131862171
CID 131862171
N-(7-chloro-6-morpholin-4-yl-5,8-dioxonaphthalen-1-yl)acetamide
CID 5198828
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)pent-3-enylidene]-1,3-dioxoinden-4-yl]acetamide
CID 91261906

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide?
The IUPAC name of N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide (CID 70291421) is N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide.
What is the SMILES notation for N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide?
The canonical SMILES for N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide is CC(=O)Nc1cccc2c1C(=O)C(C)=C(Br)C2=O.
What is the InChIKey of N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide?
The InChIKey is ZFJMROFTZCACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-6-11(14)13(18)8-4-3-5-9(15-7(2)16)10(8)12(6)17/h3-5H,1-2H3,(H,15,16).
What are the key properties of N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide?
N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide has a molecular weight of 308.13 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide is sourced from PubChem (CID 70291421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).