ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate

C9H7Br4NO2 — CID 12919744

IUPACethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(Br)(Br)Br)cnc1Br
InChIInChI=1S/C9H7Br4NO2/c1-2-16-8(15)6-3-5(9(11,12)13)4-14-7(6)10/h3-4H,2H2,1H3
InChIKeyQEYRDMLZNPQKRV-UHFFFAOYSA-N
MW480.78 g/mol
LogP4.32
Rot. Bonds2

About ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate

ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate (PubChem CID 12919744) has the molecular formula C9H7Br4NO2 and a molecular weight of 480.78 g/mol. Its IUPAC name is ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate
PubChem CID12919744
Molecular FormulaC9H7Br4NO2
Molecular Weight480.78 g/mol
Exact Mass476.72
IUPAC Nameethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(Br)(Br)Br)cnc1Br
InChIInChI=1S/C9H7Br4NO2/c1-2-16-8(15)6-3-5(9(11,12)13)4-14-7(6)10/h3-4H,2H2,1H3
InChIKeyQEYRDMLZNPQKRV-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 6-bromo-3-methylpyridazine-4-carboxylate
CID 162520168
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029000
ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 171029018
ethyl 4-bromo-6-propan-2-ylpyridine-3-carboxylate
CID 172993527
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 6-bromo-5,7-dimethyl-4-(methylamino)quinoline-3-carboxylate
CID 107578642
ethyl 6-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134667767
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
ethyl 5-(bromomethyl)pyridazine-4-carboxylate
CID 171935367
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate (CID 12919744) is ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C(Br)(Br)Br)cnc1Br.
What is the InChIKey of ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate?
The InChIKey is QEYRDMLZNPQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br4NO2/c1-2-16-8(15)6-3-5(9(11,12)13)4-14-7(6)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate?
ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate has a molecular weight of 480.78 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate is sourced from PubChem (CID 12919744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).