phenyl 5,6-dimethylpyridine-2-carboxylate

C14H13NO2 — CID 102198426

IUPACphenyl 5,6-dimethylpyridine-2-carboxylate
SMILESCc1ccc(C(=O)Oc2ccccc2)nc1C
InChIInChI=1S/C14H13NO2/c1-10-8-9-13(15-11(10)2)14(16)17-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyMSFSSXGLSOWVJW-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.92
Rot. Bonds2

About phenyl 5,6-dimethylpyridine-2-carboxylate

phenyl 5,6-dimethylpyridine-2-carboxylate (PubChem CID 102198426) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is phenyl 5,6-dimethylpyridine-2-carboxylate.

Molecular Properties

Compound Namephenyl 5,6-dimethylpyridine-2-carboxylate
PubChem CID102198426
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namephenyl 5,6-dimethylpyridine-2-carboxylate
SMILESCc1ccc(C(=O)Oc2ccccc2)nc1C
InChIInChI=1S/C14H13NO2/c1-10-8-9-13(15-11(10)2)14(16)17-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyMSFSSXGLSOWVJW-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 5,6-dimethylpyridine-2-carboxylate?
The IUPAC name of phenyl 5,6-dimethylpyridine-2-carboxylate (CID 102198426) is phenyl 5,6-dimethylpyridine-2-carboxylate.
What is the SMILES notation for phenyl 5,6-dimethylpyridine-2-carboxylate?
The canonical SMILES for phenyl 5,6-dimethylpyridine-2-carboxylate is Cc1ccc(C(=O)Oc2ccccc2)nc1C.
What is the InChIKey of phenyl 5,6-dimethylpyridine-2-carboxylate?
The InChIKey is MSFSSXGLSOWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-8-9-13(15-11(10)2)14(16)17-12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of phenyl 5,6-dimethylpyridine-2-carboxylate?
phenyl 5,6-dimethylpyridine-2-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5,6-dimethylpyridine-2-carboxylate is sourced from PubChem (CID 102198426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).