ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate

C23H25BrN2O4 — CID 54080516

IUPACethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(Cc2ccccc2)nc1
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C2H6/c1-17-14(16)12-7-8-13(15-10-12)9-11-5-3-2-4-6-11;1-11-7(10)5-2-3-6(8)9-4-5;1-2/h2-8,10H,9H2,1H3;2-4H,1H3;1-2H3
InChIKeyMMTOGCMXFIFLHH-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.12
Rot. Bonds4

About ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate

ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate (PubChem CID 54080516) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate
PubChem CID54080516
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Nameethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(Cc2ccccc2)nc1
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C2H6/c1-17-14(16)12-7-8-13(15-10-12)9-11-5-3-2-4-6-11;1-11-7(10)5-2-3-6(8)9-4-5;1-2/h2-8,10H,9H2,1H3;2-4H,1H3;1-2H3
InChIKeyMMTOGCMXFIFLHH-UHFFFAOYSA-N
XLogP5.12
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate (CID 54080516) is ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate is CC.COC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(Cc2ccccc2)nc1.
What is the InChIKey of ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate?
The InChIKey is MMTOGCMXFIFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C7H6BrNO2.C2H6/c1-17-14(16)12-7-8-13(15-10-12)9-11-5-3-2-4-6-11;1-11-7(10)5-2-3-6(8)9-4-5;1-2/h2-8,10H,9H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate?
ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 54080516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).