2-hexoxypyridine-3-carbonitrile

C12H16N2O — CID 29001326

IUPAC2-hexoxypyridine-3-carbonitrile
SMILESCCCCCCOc1ncccc1C#N
InChIInChI=1S/C12H16N2O/c1-2-3-4-5-9-15-12-11(10-13)7-6-8-14-12/h6-8H,2-5,9H2,1H3
InChIKeyBHFHPUASSNPUTR-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds6

About 2-hexoxypyridine-3-carbonitrile

2-hexoxypyridine-3-carbonitrile (PubChem CID 29001326) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-hexoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hexoxypyridine-3-carbonitrile
PubChem CID29001326
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-hexoxypyridine-3-carbonitrile
SMILESCCCCCCOc1ncccc1C#N
InChIInChI=1S/C12H16N2O/c1-2-3-4-5-9-15-12-11(10-13)7-6-8-14-12/h6-8H,2-5,9H2,1H3
InChIKeyBHFHPUASSNPUTR-UHFFFAOYSA-N
XLogP2.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethoxy)pyridine-3-carbonitrile
CID 29001144
2-(3,3-dimethylbutoxy)pyridine-3-carbonitrile
CID 66231573
2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile
CID 54400483
2,3-didecoxypyridine
CID 151922374
2-octylpyridine-3-carbonitrile;hydrochloride
CID 175099727
(2-octoxy-3-pyridinyl)boronic acid
CID 57324718
N-methyl-1-(2-pentoxy-3-pyridinyl)methanamine
CID 62292620
2-(2-amino-2-methylpropoxy)pyridine-3-carbonitrile
CID 64538428
2-phenylmethoxypyridine-3-carbonitrile
CID 12604511
ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969
2-[(2-butyl-1,3-oxazolidin-5-yl)methoxy]pyridine-3-carbonitrile
CID 21332804
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387

Frequently Asked Questions

What is the IUPAC name of 2-hexoxypyridine-3-carbonitrile?
The IUPAC name of 2-hexoxypyridine-3-carbonitrile (CID 29001326) is 2-hexoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-hexoxypyridine-3-carbonitrile?
The canonical SMILES for 2-hexoxypyridine-3-carbonitrile is CCCCCCOc1ncccc1C#N.
What is the InChIKey of 2-hexoxypyridine-3-carbonitrile?
The InChIKey is BHFHPUASSNPUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-3-4-5-9-15-12-11(10-13)7-6-8-14-12/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-hexoxypyridine-3-carbonitrile?
2-hexoxypyridine-3-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxypyridine-3-carbonitrile is sourced from PubChem (CID 29001326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).