N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide

C21H10BrCl2NO3 — CID 18877512

IUPACN-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide
SMILESO=C(Nc1c(Cl)cc2c(c1Br)C(=O)c1ccccc1C2=O)c1ccccc1Cl
InChIInChI=1S/C21H10BrCl2NO3/c22-17-16-13(19(26)10-5-1-2-6-11(10)20(16)27)9-15(24)18(17)25-21(28)12-7-3-4-8-14(12)23/h1-9H,(H,25,28)
InChIKeyWDIKGCFQVLQUCS-UHFFFAOYSA-N
MW475.13 g/mol
LogP5.78
Rot. Bonds2

About N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide

N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide (PubChem CID 18877512) has the molecular formula C21H10BrCl2NO3 and a molecular weight of 475.13 g/mol. Its IUPAC name is N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide
PubChem CID18877512
Molecular FormulaC21H10BrCl2NO3
Molecular Weight475.13 g/mol
Exact Mass472.92
IUPAC NameN-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide
SMILESO=C(Nc1c(Cl)cc2c(c1Br)C(=O)c1ccccc1C2=O)c1ccccc1Cl
InChIInChI=1S/C21H10BrCl2NO3/c22-17-16-13(19(26)10-5-1-2-6-11(10)20(16)27)9-15(24)18(17)25-21(28)12-7-3-4-8-14(12)23/h1-9H,(H,25,28)
InChIKeyWDIKGCFQVLQUCS-UHFFFAOYSA-N
XLogP5.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.13
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione
CID 154103048
2-chloro-N-(2,6-dibromo-4-methylphenyl)benzamide
CID 2804969
N-(2,6-dichlorophenyl)-2-phenylbenzamide
CID 2227339
N-(4-bromo-2,6-dichlorophenyl)-2-fluorobenzamide
CID 60651805
2-bromo-N-(2-chloro-4,6-dimethylphenyl)benzamide
CID 731571
2-chloro-N-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]benzamide
CID 7946519
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
2-chloro-N-(4-hydroxy-2,6-dimethylphenyl)benzamide
CID 706333
N-(2,6-dimethylphenyl)-9-oxofluorene-1-carboxamide
CID 11558929
N-(3-chloro-4-fluorophenyl)-9-oxofluorene-1-carboxamide
CID 25234468
2-chloro-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 3981550
2-bromo-N-(2,6-dichlorophenyl)-3-methylbenzamide
CID 114023836

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide?
The IUPAC name of N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide (CID 18877512) is N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide?
The canonical SMILES for N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide is O=C(Nc1c(Cl)cc2c(c1Br)C(=O)c1ccccc1C2=O)c1ccccc1Cl.
What is the InChIKey of N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide?
The InChIKey is WDIKGCFQVLQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrCl2NO3/c22-17-16-13(19(26)10-5-1-2-6-11(10)20(16)27)9-15(24)18(17)25-21(28)12-7-3-4-8-14(12)23/h1-9H,(H,25,28).
What are the key properties of N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide?
N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide has a molecular weight of 475.13 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-chloro-9,10-dioxoanthracen-2-yl)-2-chlorobenzamide is sourced from PubChem (CID 18877512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).