phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate

C14H13NO3 — CID 19075274

IUPACphenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate
SMILESCC1C=CN(C(=O)Oc2ccccc2)C=C1C=O
InChIInChI=1S/C14H13NO3/c1-11-7-8-15(9-12(11)10-16)14(17)18-13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyZSQJOUBQOHGYOJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.73
Rot. Bonds2

About phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate

phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate (PubChem CID 19075274) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate
PubChem CID19075274
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namephenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate
SMILESCC1C=CN(C(=O)Oc2ccccc2)C=C1C=O
InChIInChI=1S/C14H13NO3/c1-11-7-8-15(9-12(11)10-16)14(17)18-13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyZSQJOUBQOHGYOJ-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-ethyl-3-fluoro-4H-pyridine-1-carboxylate
CID 71377101
phenyl 4-phenyl-4H-pyridine-1-carboxylate
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CID 11470875
phenyl 2,4-dimethyl-4H-pyridine-1-carboxylate
CID 15330000
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phenyl (2S,6R)-2,6-dimethylmorpholine-4-carboxylate
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CID 139696788
phenyl 1,4-diazepine-1-carboxylate
CID 159075032
phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
phenyl 3-amino-4-methylpyrrolidine-1-carboxylate
CID 103576204
phenyl 2-amino-2-methylpropanoate
CID 22002021
diphenyl oxalate;ethane
CID 162013592

Frequently Asked Questions

What is the IUPAC name of phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate?
The IUPAC name of phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate (CID 19075274) is phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate?
The canonical SMILES for phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate is CC1C=CN(C(=O)Oc2ccccc2)C=C1C=O.
What is the InChIKey of phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate?
The InChIKey is ZSQJOUBQOHGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-11-7-8-15(9-12(11)10-16)14(17)18-13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate?
phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 19075274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).