6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile

C16H12ClN3O3 — CID 58297325

IUPAC6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(Cl)nc(OC)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C16H12ClN3O3/c1-19-14-13(12(9-18)16(22-2)20-15(14)17)10-3-5-11(6-4-10)23-8-7-21/h3-6,21H,7-8H2,2H3
InChIKeyHTIOBKUFXLYBPL-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.20
Rot. Bonds5

About 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile

6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile (PubChem CID 58297325) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile
PubChem CID58297325
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(Cl)nc(OC)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C16H12ClN3O3/c1-19-14-13(12(9-18)16(22-2)20-15(14)17)10-3-5-11(6-4-10)23-8-7-21/h3-6,21H,7-8H2,2H3
InChIKeyHTIOBKUFXLYBPL-UHFFFAOYSA-N
XLogP3.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 11033374
CID 11033374
CID 13785844
CID 13785844
CID 171432269
CID 171432269
CID 767878
CID 767878
CID 2325664
CID 2325664
CID 3126291
CID 3126291
CID 42647757
CID 42647757
CID 46949602
CID 46949602
CID 10154915
CID 10154915
CID 17852071
CID 17852071
CID 58097240
CID 58097240
CID 58297336
CID 58297336

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile (CID 58297325) is 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile is [C-]#[N+]c1c(Cl)nc(OC)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile?
The InChIKey is HTIOBKUFXLYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-19-14-13(12(9-18)16(22-2)20-15(14)17)10-3-5-11(6-4-10)23-8-7-21/h3-6,21H,7-8H2,2H3.
What are the key properties of 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile?
6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile has a molecular weight of 329.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 58297325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).