2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide

C9H10Br2ClNO — CID 23003447

IUPAC2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide
SMILESBr.CCc1ccnc(C(=O)CBr)c1Cl
InChIInChI=1S/C9H9BrClNO.BrH/c1-2-6-3-4-12-9(8(6)11)7(13)5-10;/h3-4H,2,5H2,1H3;1H
InChIKeyMCODVRHTICLQBU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.45
Rot. Bonds3

About 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide

2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide (PubChem CID 23003447) has the molecular formula C9H10Br2ClNO and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide
PubChem CID23003447
Molecular FormulaC9H10Br2ClNO
Molecular Weight343.45 g/mol
Exact Mass340.88
IUPAC Name2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide
SMILESBr.CCc1ccnc(C(=O)CBr)c1Cl
InChIInChI=1S/C9H9BrClNO.BrH/c1-2-6-3-4-12-9(8(6)11)7(13)5-10;/h3-4H,2,5H2,1H3;1H
InChIKeyMCODVRHTICLQBU-UHFFFAOYSA-N
XLogP3.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide (CID 23003447) is 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide is Br.CCc1ccnc(C(=O)CBr)c1Cl.
What is the InChIKey of 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide?
The InChIKey is MCODVRHTICLQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO.BrH/c1-2-6-3-4-12-9(8(6)11)7(13)5-10;/h3-4H,2,5H2,1H3;1H.
What are the key properties of 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide?
2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide has a molecular weight of 343.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-chloro-4-ethyl-2-pyridinyl)ethanone;hydrobromide is sourced from PubChem (CID 23003447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).