methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate

C16H16N2O4 — CID 126721254

IUPACmethylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCNC(=O)OC(=O)c1c[nH]c(=O)c(CCc2ccccc2)c1
InChIInChI=1S/C16H16N2O4/c1-17-16(21)22-15(20)13-9-12(14(19)18-10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,18,19)
InChIKeyHQNAIIIGRIJEBX-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.66
Rot. Bonds4

About methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate

methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate (PubChem CID 126721254) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate
PubChem CID126721254
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCNC(=O)OC(=O)c1c[nH]c(=O)c(CCc2ccccc2)c1
InChIInChI=1S/C16H16N2O4/c1-17-16(21)22-15(20)13-9-12(14(19)18-10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,18,19)
InChIKeyHQNAIIIGRIJEBX-UHFFFAOYSA-N
XLogP1.66
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate (CID 126721254) is methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate is CNC(=O)OC(=O)c1c[nH]c(=O)c(CCc2ccccc2)c1.
What is the InChIKey of methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The InChIKey is HQNAIIIGRIJEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17-16(21)22-15(20)13-9-12(14(19)18-10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,18,19).
What are the key properties of methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate?
methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyl 6-oxo-5-(2-phenylethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126721254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).