methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate

C11H14BrNO4 — CID 11109466

IUPACmethyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)CC1C=CN(C(=O)OC)C=C1Br
InChIInChI=1S/C11H14BrNO4/c1-3-17-10(14)6-8-4-5-13(7-9(8)12)11(15)16-2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyPCCVRNLTVZDEQM-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate

methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate (PubChem CID 11109466) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
PubChem CID11109466
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Namemethyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)CC1C=CN(C(=O)OC)C=C1Br
InChIInChI=1S/C11H14BrNO4/c1-3-17-10(14)6-8-4-5-13(7-9(8)12)11(15)16-2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyPCCVRNLTVZDEQM-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate?
The IUPAC name of methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate (CID 11109466) is methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate is CCOC(=O)CC1C=CN(C(=O)OC)C=C1Br.
What is the InChIKey of methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate?
The InChIKey is PCCVRNLTVZDEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-3-17-10(14)6-8-4-5-13(7-9(8)12)11(15)16-2/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate?
methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate has a molecular weight of 304.14 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate is sourced from PubChem (CID 11109466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).