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

C16H12ClN3O3 — CID 58297336

IUPAC2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(OC)nc(Cl)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C16H12ClN3O3/c1-19-14-13(12(9-18)15(17)20-16(14)22-2)10-3-5-11(6-4-10)23-8-7-21/h3-6,21H,7-8H2,2H3
InChIKeyUESPQJCQRZSPOH-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.20
Rot. Bonds5

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

2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile (PubChem CID 58297336) 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]-5-isocyano-6-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile
PubChem CID58297336
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(OC)nc(Cl)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C16H12ClN3O3/c1-19-14-13(12(9-18)15(17)20-16(14)22-2)10-3-5-11(6-4-10)23-8-7-21/h3-6,21H,7-8H2,2H3
InChIKeyUESPQJCQRZSPOH-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 767878
CID 767878
CID 2325664
CID 2325664
CID 3126291
CID 3126291
CID 46949602
CID 46949602
CID 10154915
CID 10154915
CID 58097240
CID 58097240
CID 58297325
CID 58297325
CID 58297342
CID 58297342
CID 58297348
CID 58297348
CID 58297349
CID 58297349

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile (CID 58297336) is 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile is [C-]#[N+]c1c(OC)nc(Cl)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile?
The InChIKey is UESPQJCQRZSPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-19-14-13(12(9-18)15(17)20-16(14)22-2)10-3-5-11(6-4-10)23-8-7-21/h3-6,21H,7-8H2,2H3.
What are the key properties of 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile?
2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-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 2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 58297336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).