[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C14H10BrClN2O3 — CID 2467619

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1cccc(Br)c1
InChIInChI=1S/C14H10BrClN2O3/c15-9-3-1-4-10(7-9)18-12(19)8-21-14(20)11-5-2-6-17-13(11)16/h1-7H,8H2,(H,18,19)
InChIKeyJKOFRVCLZJSLFK-UHFFFAOYSA-N
MW369.60 g/mol
LogP3.29
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2467619) has the molecular formula C14H10BrClN2O3 and a molecular weight of 369.60 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2467619
Molecular FormulaC14H10BrClN2O3
Molecular Weight369.60 g/mol
Exact Mass367.96
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1cccc(Br)c1
InChIInChI=1S/C14H10BrClN2O3/c15-9-3-1-4-10(7-9)18-12(19)8-21-14(20)11-5-2-6-17-13(11)16/h1-7H,8H2,(H,18,19)
InChIKeyJKOFRVCLZJSLFK-UHFFFAOYSA-N
XLogP3.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2714936
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723782
[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413271
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 26745917
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 23999374
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 3362952
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2467619) is [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is JKOFRVCLZJSLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O3/c15-9-3-1-4-10(7-9)18-12(19)8-21-14(20)11-5-2-6-17-13(11)16/h1-7H,8H2,(H,18,19).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 369.60 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2467619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).