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

C15H12BrClN2O4 — CID 2616368

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H12BrClN2O4/c1-22-13-3-2-11(17)5-12(13)19-14(20)8-23-15(21)9-4-10(16)7-18-6-9/h2-7H,8H2,1H3,(H,19,20)
InChIKeyDRUIFAWLYSBPFM-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.30
Rot. Bonds5

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

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2616368) has the molecular formula C15H12BrClN2O4 and a molecular weight of 399.63 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2616368
Molecular FormulaC15H12BrClN2O4
Molecular Weight399.63 g/mol
Exact Mass397.97
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H12BrClN2O4/c1-22-13-3-2-11(17)5-12(13)19-14(20)8-23-15(21)9-4-10(16)7-18-6-9/h2-7H,8H2,1H3,(H,19,20)
InChIKeyDRUIFAWLYSBPFM-UHFFFAOYSA-N
XLogP3.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156292
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2616368) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is DRUIFAWLYSBPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O4/c1-22-13-3-2-11(17)5-12(13)19-14(20)8-23-15(21)9-4-10(16)7-18-6-9/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 399.63 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2616368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).