2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile

C16H12ClN3O3 — CID 86654213

IUPAC2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile
SMILESCOc1nc(Cl)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
InChIInChI=1S/C16H12ClN3O3/c1-22-16-13(9-19)14(12(8-18)15(17)20-16)10-2-4-11(5-3-10)23-7-6-21/h2-5,21H,6-7H2,1H3
InChIKeyXRFCKRFNZUBVLW-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.53
Rot. Bonds5

About 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile

2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile (PubChem CID 86654213) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile
PubChem CID86654213
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile
SMILESCOc1nc(Cl)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
InChIInChI=1S/C16H12ClN3O3/c1-22-16-13(9-19)14(12(8-18)15(17)20-16)10-2-4-11(5-3-10)23-7-6-21/h2-5,21H,6-7H2,1H3
InChIKeyXRFCKRFNZUBVLW-UHFFFAOYSA-N
XLogP2.53
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile?
The IUPAC name of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile (CID 86654213) is 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile is COc1nc(Cl)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N.
What is the InChIKey of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile?
The InChIKey is XRFCKRFNZUBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-22-16-13(9-19)14(12(8-18)15(17)20-16)10-2-4-11(5-3-10)23-7-6-21/h2-5,21H,6-7H2,1H3.
What are the key properties of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile?
2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile has a molecular weight of 329.74 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile is sourced from PubChem (CID 86654213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).