(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate

C14H8Cl2N2O3 — CID 26892156

IUPAC(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C14H8Cl2N2O3/c1-20-11-6-8(7-17)2-4-10(11)21-14(19)13-9(15)3-5-12(16)18-13/h2-6H,1H3
InChIKeyKRAKTOILOJJKDM-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.49
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate

(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate (PubChem CID 26892156) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
PubChem CID26892156
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C14H8Cl2N2O3/c1-20-11-6-8(7-17)2-4-10(11)21-14(19)13-9(15)3-5-12(16)18-13/h2-6H,1H3
InChIKeyKRAKTOILOJJKDM-UHFFFAOYSA-N
XLogP3.49
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.49
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) 6-chloropyridine-3-carboxylate
CID 26892085
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2715598
1-(6-chloro-3-methoxy-2-pyridinyl)ethanone
CID 119004175
3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749502
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27674976
3,6-dichloro-N-[(4-cyanophenyl)methyl]pyridine-2-carboxamide
CID 60736617
methyl 2-chloro-5-cyanobenzoate
CID 16659388
(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate
CID 36766660
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate (CID 26892156) is (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate is COc1cc(C#N)ccc1OC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate?
The InChIKey is KRAKTOILOJJKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c1-20-11-6-8(7-17)2-4-10(11)21-14(19)13-9(15)3-5-12(16)18-13/h2-6H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate?
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate has a molecular weight of 323.14 g/mol, XLogP of 3.49, 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) 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 26892156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).