2-chloro-6-heptoxypyridine-4-carbonitrile

C13H17ClN2O — CID 83073210

IUPAC2-chloro-6-heptoxypyridine-4-carbonitrile
SMILESCCCCCCCOc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C13H17ClN2O/c1-2-3-4-5-6-7-17-13-9-11(10-15)8-12(14)16-13/h8-9H,2-7H2,1H3
InChIKeyZEZJISZEOHOZBR-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.96
Rot. Bonds7

About 2-chloro-6-heptoxypyridine-4-carbonitrile

2-chloro-6-heptoxypyridine-4-carbonitrile (PubChem CID 83073210) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-chloro-6-heptoxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-heptoxypyridine-4-carbonitrile
PubChem CID83073210
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-chloro-6-heptoxypyridine-4-carbonitrile
SMILESCCCCCCCOc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C13H17ClN2O/c1-2-3-4-5-6-7-17-13-9-11(10-15)8-12(14)16-13/h8-9H,2-7H2,1H3
InChIKeyZEZJISZEOHOZBR-UHFFFAOYSA-N
XLogP3.96
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(2-methoxyethoxy)pyridine-4-carbonitrile
CID 83073628
2-chloro-6-prop-2-ynoxypyridine-4-carbonitrile
CID 83073912
2-chloro-6-(2-cyclobutylethoxy)pyridine-4-carbonitrile
CID 106201384
2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile
CID 159564472
4-chloro-6-octoxy-2-propan-2-ylpyrimidine
CID 80948934
4-chloro-6-pentoxy-2-propylpyrimidine
CID 80939155
2-chloro-6-(4-methylcyclohexyl)oxypyridine-4-carbonitrile
CID 83073499
2-octoxyquinoline-4-carbonitrile
CID 63885669
2-chloro-6-(3-ethoxyphenoxy)pyridine-4-carbonitrile
CID 83073226
sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate
CID 162232377
2-[butyl(methyl)amino]-6-chloropyridine-4-carbonitrile
CID 83074694
2-chloro-6-(2,2,3,3-tetrafluoropropoxy)pyridine-4-carbonitrile
CID 83073911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-heptoxypyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-heptoxypyridine-4-carbonitrile (CID 83073210) is 2-chloro-6-heptoxypyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-heptoxypyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-heptoxypyridine-4-carbonitrile is CCCCCCCOc1cc(C#N)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-heptoxypyridine-4-carbonitrile?
The InChIKey is ZEZJISZEOHOZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-3-4-5-6-7-17-13-9-11(10-15)8-12(14)16-13/h8-9H,2-7H2,1H3.
What are the key properties of 2-chloro-6-heptoxypyridine-4-carbonitrile?
2-chloro-6-heptoxypyridine-4-carbonitrile has a molecular weight of 252.74 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-heptoxypyridine-4-carbonitrile is sourced from PubChem (CID 83073210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).