acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine

C11H13BrN2O3 — CID 118959757

IUPACacetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine
SMILESCC(=O)C#N.COCCOc1ncccc1Br
InChIInChI=1S/C8H10BrNO2.C3H3NO/c1-11-5-6-12-8-7(9)3-2-4-10-8;1-3(5)2-4/h2-4H,5-6H2,1H3;1H3
InChIKeyJCAXLINLCRQNNZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.97
Rot. Bonds4

About acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine

acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine (PubChem CID 118959757) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine.

Molecular Properties

Compound Nameacetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine
PubChem CID118959757
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Nameacetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine
SMILESCC(=O)C#N.COCCOc1ncccc1Br
InChIInChI=1S/C8H10BrNO2.C3H3NO/c1-11-5-6-12-8-7(9)3-2-4-10-8;1-3(5)2-4/h2-4H,5-6H2,1H3;1H3
InChIKeyJCAXLINLCRQNNZ-UHFFFAOYSA-N
XLogP1.97
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2-pyridinyl)oxy]ethanol
CID 58241926
3-[(3-bromo-2-pyridinyl)oxy]propan-1-ol
CID 61375068
1-[2-[bis(2-methoxyethyl)amino]-3-pyridinyl]ethanone
CID 114055532
[2-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methanol
CID 104564183
N-[(2R)-2-cyanopropyl]-N-ethyl-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 95276539
3-bromo-2-(4,4,4-trifluorobutoxy)pyridine
CID 82788804
2-(2-bromophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105078628
N-(2-bromophenyl)-2-methoxypyridine-3-carboxamide
CID 55023834
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62289999
3-bromo-N-(2-oxopropyl)pyridine-2-carboxamide
CID 107517564
3-bromo-N-(3-methoxypropyl)-N-methylpyridine-2-carboxamide
CID 107518946
3-bromo-2-(2-piperidin-1-ylethoxy)pyridine
CID 55136336

Frequently Asked Questions

What is the IUPAC name of acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine?
The IUPAC name of acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine (CID 118959757) is acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine.
What is the SMILES notation for acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine?
The canonical SMILES for acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine is CC(=O)C#N.COCCOc1ncccc1Br.
What is the InChIKey of acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine?
The InChIKey is JCAXLINLCRQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2.C3H3NO/c1-11-5-6-12-8-7(9)3-2-4-10-8;1-3(5)2-4/h2-4H,5-6H2,1H3;1H3.
What are the key properties of acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine?
acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine has a molecular weight of 301.14 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl cyanide;3-bromo-2-(2-methoxyethoxy)pyridine is sourced from PubChem (CID 118959757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).