3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione

C17H11BrClNO2 — CID 20917275

IUPAC3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)c(Br)c1
InChIInChI=1S/C17H11BrClNO2/c1-9-2-7-13(12(18)8-9)20-15-14(16(21)17(15)22)10-3-5-11(19)6-4-10/h2-8,20H,1H3
InChIKeyZAJKRISIMBWUMS-UHFFFAOYSA-N
MW376.64 g/mol
LogP4.42
Rot. Bonds3

About 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione

3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20917275) has the molecular formula C17H11BrClNO2 and a molecular weight of 376.64 g/mol. Its IUPAC name is 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione
PubChem CID20917275
Molecular FormulaC17H11BrClNO2
Molecular Weight376.64 g/mol
Exact Mass374.97
IUPAC Name3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)c(Br)c1
InChIInChI=1S/C17H11BrClNO2/c1-9-2-7-13(12(18)8-9)20-15-14(16(21)17(15)22)10-3-5-11(19)6-4-10/h2-8,20H,1H3
InChIKeyZAJKRISIMBWUMS-UHFFFAOYSA-N
XLogP4.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550292
3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550538
N-(2-bromo-4-methylphenyl)-5-chloropyridin-2-amine
CID 66220531
3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917268
N-(2-bromo-4-methylphenyl)-3,5-dichlorobenzamide
CID 4271620
methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 20917329
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione
CID 155328395
1-(2-bromo-4-methylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 47195659
3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550232
N-(2-bromo-4-methylphenyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 108511860
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 113000562

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione (CID 20917275) is 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is ZAJKRISIMBWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO2/c1-9-2-7-13(12(18)8-9)20-15-14(16(21)17(15)22)10-3-5-11(19)6-4-10/h2-8,20H,1H3.
What are the key properties of 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 376.64 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).