N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide

C18H12N4O8 — CID 5485377

IUPACN-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c2c1C(=O)c1c(NC(C)=O)ccc([N+](=O)[O-])c1C2=O
InChIInChI=1S/C18H12N4O8/c1-7(23)19-9-3-5-11(21(27)28)15-13(9)17(25)14-10(20-8(2)24)4-6-12(22(29)30)16(14)18(15)26/h3-6H,1-2H3,(H,19,23)(H,20,24)
InChIKeyQZNQEOQENXBFPL-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.20
Rot. Bonds4

About N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide

N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 5485377) has the molecular formula C18H12N4O8 and a molecular weight of 412.31 g/mol. Its IUPAC name is N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound NameN-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
PubChem CID5485377
Molecular FormulaC18H12N4O8
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC NameN-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c2c1C(=O)c1c(NC(C)=O)ccc([N+](=O)[O-])c1C2=O
InChIInChI=1S/C18H12N4O8/c1-7(23)19-9-3-5-11(21(27)28)15-13(9)17(25)14-10(20-8(2)24)4-6-12(22(29)30)16(14)18(15)26/h3-6H,1-2H3,(H,19,23)(H,20,24)
InChIKeyQZNQEOQENXBFPL-UHFFFAOYSA-N
XLogP2.20
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-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

N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
N-(8-acetamido-4,5-dibromo-9,10-dioxoanthracen-1-yl)acetamide
CID 4183383
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide
CID 159218449
N-(3-nitro-9-oxofluoren-2-yl)acetamide
CID 3623732
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
5-acetamido-8-nitronaphthalene-1-sulfonyl chloride
CID 121000680
3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
CID 163633258

Frequently Asked Questions

What is the IUPAC name of N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide (CID 5485377) is N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide is CC(=O)Nc1ccc([N+](=O)[O-])c2c1C(=O)c1c(NC(C)=O)ccc([N+](=O)[O-])c1C2=O.
What is the InChIKey of N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is QZNQEOQENXBFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O8/c1-7(23)19-9-3-5-11(21(27)28)15-13(9)17(25)14-10(20-8(2)24)4-6-12(22(29)30)16(14)18(15)26/h3-6H,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide?
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 412.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 5485377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).