[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C15H12BrClN2O3 — CID 4801727

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1Cl
InChIInChI=1S/C15H12BrClN2O3/c1-9-2-3-12(5-13(9)17)19-14(20)8-22-15(21)10-4-11(16)7-18-6-10/h2-7H,8H2,1H3,(H,19,20)
InChIKeyQKJXGWCEEZHIMY-UHFFFAOYSA-N
MW383.63 g/mol
LogP3.60
Rot. Bonds4

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 4801727) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID4801727
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1Cl
InChIInChI=1S/C15H12BrClN2O3/c1-9-2-3-12(5-13(9)17)19-14(20)8-22-15(21)10-4-11(16)7-18-6-10/h2-7H,8H2,1H3,(H,19,20)
InChIKeyQKJXGWCEEZHIMY-UHFFFAOYSA-N
XLogP3.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2346813
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616368
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 4801727) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is QKJXGWCEEZHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c1-9-2-3-12(5-13(9)17)19-14(20)8-22-15(21)10-4-11(16)7-18-6-10/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 383.63 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 4801727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).