N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide

C18H11BrN2O3 — CID 3034286

IUPACN-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide
SMILESCN(C(=O)CC#N)c1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11BrN2O3/c1-21(14(22)8-9-20)13-7-6-12(19)15-16(13)18(24)11-5-3-2-4-10(11)17(15)23/h2-7H,8H2,1H3
InChIKeyIXMSAEUVILDDHT-UHFFFAOYSA-N
MW383.20 g/mol
LogP3.10
Rot. Bonds2

About N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide

N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide (PubChem CID 3034286) has the molecular formula C18H11BrN2O3 and a molecular weight of 383.20 g/mol. Its IUPAC name is N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide.

Molecular Properties

Compound NameN-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide
PubChem CID3034286
Molecular FormulaC18H11BrN2O3
Molecular Weight383.20 g/mol
Exact Mass382.00
IUPAC NameN-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide
SMILESCN(C(=O)CC#N)c1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11BrN2O3/c1-21(14(22)8-9-20)13-7-6-12(19)15-16(13)18(24)11-5-3-2-4-10(11)17(15)23/h2-7H,8H2,1H3
InChIKeyIXMSAEUVILDDHT-UHFFFAOYSA-N
XLogP3.10
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide?
The IUPAC name of N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide (CID 3034286) is N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide.
What is the SMILES notation for N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide?
The canonical SMILES for N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide is CN(C(=O)CC#N)c1ccc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide?
The InChIKey is IXMSAEUVILDDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O3/c1-21(14(22)8-9-20)13-7-6-12(19)15-16(13)18(24)11-5-3-2-4-10(11)17(15)23/h2-7H,8H2,1H3.
What are the key properties of N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide?
N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide has a molecular weight of 383.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-9,10-dioxoanthracen-1-yl)-2-cyano-N-methylacetamide is sourced from PubChem (CID 3034286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).