ethyl 2-bromo-4-methoxypyridine-3-carboxylate

C9H10BrNO3 — CID 90167118

IUPACethyl 2-bromo-4-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC)ccnc1Br
InChIInChI=1S/C9H10BrNO3/c1-3-14-9(12)7-6(13-2)4-5-11-8(7)10/h4-5H,3H2,1-2H3
InChIKeyILXPLTSBQHGCJZ-UHFFFAOYSA-N
MW260.09 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-bromo-4-methoxypyridine-3-carboxylate

ethyl 2-bromo-4-methoxypyridine-3-carboxylate (PubChem CID 90167118) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is ethyl 2-bromo-4-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-methoxypyridine-3-carboxylate
PubChem CID90167118
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Nameethyl 2-bromo-4-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC)ccnc1Br
InChIInChI=1S/C9H10BrNO3/c1-3-14-9(12)7-6(13-2)4-5-11-8(7)10/h4-5H,3H2,1-2H3
InChIKeyILXPLTSBQHGCJZ-UHFFFAOYSA-N
XLogP2.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
CID 129451473
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 4-bromo-7-methoxyquinoline-6-carboxylate
CID 122705966
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 8-methoxy-1,5-naphthyridine-3-carboxylate
CID 59256763
diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate
CID 69296151
ethyl 3-methoxy-5-methylpyridine-4-carboxylate
CID 171030458
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
methyl 2-amino-4-methoxypyridine-3-carboxylate
CID 131557944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-methoxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-4-methoxypyridine-3-carboxylate (CID 90167118) is ethyl 2-bromo-4-methoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-methoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-methoxypyridine-3-carboxylate is CCOC(=O)c1c(OC)ccnc1Br.
What is the InChIKey of ethyl 2-bromo-4-methoxypyridine-3-carboxylate?
The InChIKey is ILXPLTSBQHGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-3-14-9(12)7-6(13-2)4-5-11-8(7)10/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-methoxypyridine-3-carboxylate?
ethyl 2-bromo-4-methoxypyridine-3-carboxylate has a molecular weight of 260.09 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-methoxypyridine-3-carboxylate is sourced from PubChem (CID 90167118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).