ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate

C9H12BrNO2 — CID 163982825

IUPACethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C=CC=NC1(C)Br
InChIInChI=1S/C9H12BrNO2/c1-3-13-8(12)7-5-4-6-11-9(7,2)10/h4-7H,3H2,1-2H3
InChIKeySZWQZXMQJXMHIE-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.92
Rot. Bonds2

About ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate

ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate (PubChem CID 163982825) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate
PubChem CID163982825
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Nameethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C=CC=NC1(C)Br
InChIInChI=1S/C9H12BrNO2/c1-3-13-8(12)7-5-4-6-11-9(7,2)10/h4-7H,3H2,1-2H3
InChIKeySZWQZXMQJXMHIE-UHFFFAOYSA-N
XLogP1.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate
CID 68615446
ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate
CID 11830398
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 21430990
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate
CID 70062724
ethyl (1S,4R)-4-aminocyclopent-2-ene-1-carboxylate
CID 45090189
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
trans-ethyl (1S,2S)-2-(3-methoxy-2,3-dihydropyridin-2-yl)cyclopropane-1-carboxylate
CID 71274319
diethyl (4R,5R)-2-(bromomethyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 10782268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate (CID 163982825) is ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate is CCOC(=O)C1C=CC=NC1(C)Br.
What is the InChIKey of ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate?
The InChIKey is SZWQZXMQJXMHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-3-13-8(12)7-5-4-6-11-9(7,2)10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate?
ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate has a molecular weight of 246.10 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate is sourced from PubChem (CID 163982825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).