(4-methoxycarbonylphenyl) pyridine-3-carboxylate

C14H11NO4 — CID 797304

IUPAC(4-methoxycarbonylphenyl) pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C14H11NO4/c1-18-13(16)10-4-6-12(7-5-10)19-14(17)11-3-2-8-15-9-11/h2-9H,1H3
InChIKeyRFFCKLZAQAUGHH-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.09
Rot. Bonds3

About (4-methoxycarbonylphenyl) pyridine-3-carboxylate

(4-methoxycarbonylphenyl) pyridine-3-carboxylate (PubChem CID 797304) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) pyridine-3-carboxylate
PubChem CID797304
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(4-methoxycarbonylphenyl) pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C14H11NO4/c1-18-13(16)10-4-6-12(7-5-10)19-14(17)11-3-2-8-15-9-11/h2-9H,1H3
InChIKeyRFFCKLZAQAUGHH-UHFFFAOYSA-N
XLogP2.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-methoxycarbonylphenyl) pyridine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) pyridine-3-carboxylate (CID 797304) is (4-methoxycarbonylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) pyridine-3-carboxylate is COC(=O)c1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) pyridine-3-carboxylate?
The InChIKey is RFFCKLZAQAUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-18-13(16)10-4-6-12(7-5-10)19-14(17)11-3-2-8-15-9-11/h2-9H,1H3.
What are the key properties of (4-methoxycarbonylphenyl) pyridine-3-carboxylate?
(4-methoxycarbonylphenyl) pyridine-3-carboxylate has a molecular weight of 257.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 797304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).