dimethyl 4-bromopyridine-2,6-dicarboxylate

C18H16Br2N2O8 — CID 139147933

IUPACdimethyl 4-bromopyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(Br)cc(C(=O)OC)n1.COC(=O)c1cc(Br)cc(C(=O)OC)n1
InChIInChI=1S/2C9H8BrNO4/c2*1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h2*3-4H,1-2H3
InChIKeySYXKNTFSGYBWJX-UHFFFAOYSA-N
MW548.14 g/mol
LogP2.83
Rot. Bonds4

About dimethyl 4-bromopyridine-2,6-dicarboxylate

dimethyl 4-bromopyridine-2,6-dicarboxylate (PubChem CID 139147933) has the molecular formula C18H16Br2N2O8 and a molecular weight of 548.14 g/mol. Its IUPAC name is dimethyl 4-bromopyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-bromopyridine-2,6-dicarboxylate
PubChem CID139147933
Molecular FormulaC18H16Br2N2O8
Molecular Weight548.14 g/mol
Exact Mass545.93
IUPAC Namedimethyl 4-bromopyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(Br)cc(C(=O)OC)n1.COC(=O)c1cc(Br)cc(C(=O)OC)n1
InChIInChI=1S/2C9H8BrNO4/c2*1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h2*3-4H,1-2H3
InChIKeySYXKNTFSGYBWJX-UHFFFAOYSA-N
XLogP2.83
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-bromopyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-bromopyridine-2,6-dicarboxylate (CID 139147933) is dimethyl 4-bromopyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-bromopyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-bromopyridine-2,6-dicarboxylate is COC(=O)c1cc(Br)cc(C(=O)OC)n1.COC(=O)c1cc(Br)cc(C(=O)OC)n1.
What is the InChIKey of dimethyl 4-bromopyridine-2,6-dicarboxylate?
The InChIKey is SYXKNTFSGYBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8BrNO4/c2*1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h2*3-4H,1-2H3.
What are the key properties of dimethyl 4-bromopyridine-2,6-dicarboxylate?
dimethyl 4-bromopyridine-2,6-dicarboxylate has a molecular weight of 548.14 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-bromopyridine-2,6-dicarboxylate is sourced from PubChem (CID 139147933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).