3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide

C8H12BrNO3 — CID 5217229

IUPAC3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(N)=O)=CCC1Br
InChIInChI=1S/C8H12BrNO3/c1-2-12-8-5(9)3-4-6(13-8)7(10)11/h4-5,8H,2-3H2,1H3,(H2,10,11)
InChIKeyZHBWFGRERMQGJI-UHFFFAOYSA-N
MW250.09 g/mol
LogP0.90
Rot. Bonds3

About 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide

3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 5217229) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID5217229
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(N)=O)=CCC1Br
InChIInChI=1S/C8H12BrNO3/c1-2-12-8-5(9)3-4-6(13-8)7(10)11/h4-5,8H,2-3H2,1H3,(H2,10,11)
InChIKeyZHBWFGRERMQGJI-UHFFFAOYSA-N
XLogP0.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 5217229) is 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(N)=O)=CCC1Br.
What is the InChIKey of 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZHBWFGRERMQGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-2-12-8-5(9)3-4-6(13-8)7(10)11/h4-5,8H,2-3H2,1H3,(H2,10,11).
What are the key properties of 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide?
3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 250.09 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 5217229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).