(2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate

C15H14ClNO2 — CID 4522249

IUPAC(2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cccnc2Cl)c1C
InChIInChI=1S/C15H14ClNO2/c1-9-6-7-10(2)13(11(9)3)19-15(18)12-5-4-8-17-14(12)16/h4-8H,1-3H3
InChIKeyOJBBNLUTSQVHFK-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.88
Rot. Bonds2

About (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate

(2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate (PubChem CID 4522249) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate
PubChem CID4522249
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name(2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cccnc2Cl)c1C
InChIInChI=1S/C15H14ClNO2/c1-9-6-7-10(2)13(11(9)3)19-15(18)12-5-4-8-17-14(12)16/h4-8H,1-3H3
InChIKeyOJBBNLUTSQVHFK-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate (CID 4522249) is (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate is Cc1ccc(C)c(OC(=O)c2cccnc2Cl)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate?
The InChIKey is OJBBNLUTSQVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-9-6-7-10(2)13(11(9)3)19-15(18)12-5-4-8-17-14(12)16/h4-8H,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate?
(2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4522249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).