[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C15H12BrClN2O3 — CID 2433735

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccccc1Cl
InChIInChI=1S/C15H12BrClN2O3/c16-12-5-11(6-18-8-12)15(21)22-9-14(20)19-7-10-3-1-2-4-13(10)17/h1-6,8H,7,9H2,(H,19,20)
InChIKeyGYFWDTXLCHVOMG-UHFFFAOYSA-N
MW383.63 g/mol
LogP2.97
Rot. Bonds5

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2433735) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2433735
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccccc1Cl
InChIInChI=1S/C15H12BrClN2O3/c16-12-5-11(6-18-8-12)15(21)22-9-14(20)19-7-10-3-1-2-4-13(10)17/h1-6,8H,7,9H2,(H,19,20)
InChIKeyGYFWDTXLCHVOMG-UHFFFAOYSA-N
XLogP2.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methylpiperidin-1-yl)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2097394
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
[Cyclohexyl(methyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate
CID 2386742
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2634355
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
{[(Oxolan-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 4425190
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 4783367

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2433735) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is GYFWDTXLCHVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c16-12-5-11(6-18-8-12)15(21)22-9-14(20)19-7-10-3-1-2-4-13(10)17/h1-6,8H,7,9H2,(H,19,20).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 383.63 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2433735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).