[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate

C15H12Br2N2O3 — CID 23796072

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccncc2)c(Br)c1
InChIInChI=1S/C15H12Br2N2O3/c1-9-6-11(16)14(12(17)7-9)19-13(20)8-22-15(21)10-2-4-18-5-3-10/h2-7H,8H2,1H3,(H,19,20)
InChIKeyYQXUIIHIVWMPKA-UHFFFAOYSA-N
MW428.08 g/mol
LogP3.71
Rot. Bonds4

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 23796072) has the molecular formula C15H12Br2N2O3 and a molecular weight of 428.08 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID23796072
Molecular FormulaC15H12Br2N2O3
Molecular Weight428.08 g/mol
Exact Mass425.92
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccncc2)c(Br)c1
InChIInChI=1S/C15H12Br2N2O3/c1-9-6-11(16)14(12(17)7-9)19-13(20)8-22-15(21)10-2-4-18-5-3-10/h2-7H,8H2,1H3,(H,19,20)
InChIKeyYQXUIIHIVWMPKA-UHFFFAOYSA-N
XLogP3.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.08
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 42970130
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959002
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478177
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 29334504
cis-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2340708
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23933540
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 23796072) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate is Cc1cc(Br)c(NC(=O)COC(=O)c2ccncc2)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is YQXUIIHIVWMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O3/c1-9-6-11(16)14(12(17)7-9)19-13(20)8-22-15(21)10-2-4-18-5-3-10/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 428.08 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 23796072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).