N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide

C21H11BrCl2N2O3 — CID 23454436

IUPACN-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
SMILESNc1c(Br)cc(NC(=O)c2cc(Cl)cc(Cl)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H11BrCl2N2O3/c22-14-8-15(26-21(29)9-5-10(23)7-11(24)6-9)16-17(18(14)25)20(28)13-4-2-1-3-12(13)19(16)27/h1-8H,25H2,(H,26,29)
InChIKeyMMLODIMSEXDYQD-UHFFFAOYSA-N
MW490.14 g/mol
LogP5.37
Rot. Bonds2

About N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide

N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide (PubChem CID 23454436) has the molecular formula C21H11BrCl2N2O3 and a molecular weight of 490.14 g/mol. Its IUPAC name is N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
PubChem CID23454436
Molecular FormulaC21H11BrCl2N2O3
Molecular Weight490.14 g/mol
Exact Mass487.93
IUPAC NameN-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
SMILESNc1c(Br)cc(NC(=O)c2cc(Cl)cc(Cl)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H11BrCl2N2O3/c22-14-8-15(26-21(29)9-5-10(23)7-11(24)6-9)16-17(18(14)25)20(28)13-4-2-1-3-12(13)19(16)27/h1-8H,25H2,(H,26,29)
InChIKeyMMLODIMSEXDYQD-UHFFFAOYSA-N
XLogP5.37
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.14
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
CID 158998141
N-(3-bromo-2-methylphenyl)-3,5-dichlorobenzamide
CID 107640531
N-(2-bromophenyl)-3-chloro-5-methylbenzamide
CID 80948909
N-(2-bromo-4-fluorophenyl)-3,5-dichlorobenzamide
CID 28938547
N-(2-bromo-4-methylphenyl)-3,5-dichlorobenzamide
CID 4271620
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione
CID 21452776
3,5-dichloro-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151016
N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide
CID 163650407
3-amino-N-(5-bromo-2,4-difluorophenyl)-5-chlorobenzamide
CID 102852308
N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 3019962
N-(3-bromo-4-iodophenyl)-3,5-dichlorobenzamide
CID 114262137

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide?
The IUPAC name of N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide (CID 23454436) is N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide.
What is the SMILES notation for N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide?
The canonical SMILES for N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide is Nc1c(Br)cc(NC(=O)c2cc(Cl)cc(Cl)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide?
The InChIKey is MMLODIMSEXDYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrCl2N2O3/c22-14-8-15(26-21(29)9-5-10(23)7-11(24)6-9)16-17(18(14)25)20(28)13-4-2-1-3-12(13)19(16)27/h1-8H,25H2,(H,26,29).
What are the key properties of N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide?
N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide has a molecular weight of 490.14 g/mol, XLogP of 5.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide is sourced from PubChem (CID 23454436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).