(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate

C14H9ClN2O3 — CID 26892085

IUPAC(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClN2O3/c1-19-12-6-9(7-16)2-4-11(12)20-14(18)10-3-5-13(15)17-8-10/h2-6,8H,1H3
InChIKeyQGUOCCSQFIAVBH-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.83
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate

(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate (PubChem CID 26892085) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
PubChem CID26892085
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClN2O3/c1-19-12-6-9(7-16)2-4-11(12)20-14(18)10-3-5-13(15)17-8-10/h2-6,8H,1H3
InChIKeyQGUOCCSQFIAVBH-UHFFFAOYSA-N
XLogP2.83
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
4-[(5-chloropyrazin-2-yl)methoxy]-3-methoxybenzonitrile
CID 103054689
(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate
CID 34055358
(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
CID 35354720
6-chloro-N-(5-cyano-2-methylphenyl)pyridine-3-carboxamide
CID 47475855
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate (CID 26892085) is (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate is COc1cc(C#N)ccc1OC(=O)c1ccc(Cl)nc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate?
The InChIKey is QGUOCCSQFIAVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-19-12-6-9(7-16)2-4-11(12)20-14(18)10-3-5-13(15)17-8-10/h2-6,8H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate?
(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate has a molecular weight of 288.69 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 26892085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).