ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate

C12H16BrNO3 — CID 158310028

IUPACethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)ccc1CCCOC
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(15)11-9(5-4-8-16-2)6-7-10(13)14-11/h6-7H,3-5,8H2,1-2H3
InChIKeyUYKIWXRGNOVOIR-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.60
Rot. Bonds6

About ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate

ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate (PubChem CID 158310028) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate
PubChem CID158310028
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nameethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)ccc1CCCOC
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(15)11-9(5-4-8-16-2)6-7-10(13)14-11/h6-7H,3-5,8H2,1-2H3
InChIKeyUYKIWXRGNOVOIR-UHFFFAOYSA-N
XLogP2.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 3-acetamido-6-bromopyridine-2-carboxylate
CID 90044467
ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
CID 90044112
ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate
CID 162369553
ethyl 6-(dibromomethyl)-3-ethylpyridine-2-carboxylate
CID 69353599
(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane
CID 157070359
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 5260614
ethyl 6-bromo-3-chloropyrazine-2-carboxylate
CID 130955436
ethyl 3-bromo-5-methoxyimidazo[1,2-a]pyridine-2-carboxylate
CID 121229225
ethyl 6-bromo-3-ethylquinoline-2-carboxylate
CID 11551308
ethyl 4-(difluoromethyl)-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylate
CID 103199167

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate (CID 158310028) is ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate is CCOC(=O)c1nc(Br)ccc1CCCOC.
What is the InChIKey of ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate?
The InChIKey is UYKIWXRGNOVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-17-12(15)11-9(5-4-8-16-2)6-7-10(13)14-11/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate?
ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate is sourced from PubChem (CID 158310028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).