6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane

C13H19BrN2O2 — CID 178088879

IUPAC6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane
SMILESCC.CCOC(OCC)c1ccc(Br)nc1C#N
InChIInChI=1S/C11H13BrN2O2.C2H6/c1-3-15-11(16-4-2)8-5-6-10(12)14-9(8)7-13;1-2/h5-6,11H,3-4H2,1-2H3;1-2H3
InChIKeyDCWLPQDTQFXTQC-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.81
Rot. Bonds5

About 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane

6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane (PubChem CID 178088879) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane.

Molecular Properties

Compound Name6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane
PubChem CID178088879
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane
SMILESCC.CCOC(OCC)c1ccc(Br)nc1C#N
InChIInChI=1S/C11H13BrN2O2.C2H6/c1-3-15-11(16-4-2)8-5-6-10(12)14-9(8)7-13;1-2/h5-6,11H,3-4H2,1-2H3;1-2H3
InChIKeyDCWLPQDTQFXTQC-UHFFFAOYSA-N
XLogP3.81
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane?
The IUPAC name of 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane (CID 178088879) is 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane.
What is the SMILES notation for 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane?
The canonical SMILES for 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane is CC.CCOC(OCC)c1ccc(Br)nc1C#N.
What is the InChIKey of 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane?
The InChIKey is DCWLPQDTQFXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2.C2H6/c1-3-15-11(16-4-2)8-5-6-10(12)14-9(8)7-13;1-2/h5-6,11H,3-4H2,1-2H3;1-2H3.
What are the key properties of 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane?
6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane has a molecular weight of 315.21 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(diethoxymethyl)pyridine-2-carbonitrile;ethane is sourced from PubChem (CID 178088879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).