methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate

C15H14N2O3 — CID 167927596

IUPACmethyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate
SMILESC#CCCCn1cc(C(=O)OC)c2cnccc2c1=O
InChIInChI=1S/C15H14N2O3/c1-3-4-5-8-17-10-13(15(19)20-2)12-9-16-7-6-11(12)14(17)18/h1,6-7,9-10H,4-5,8H2,2H3
InChIKeyBAPOFBRJLMIEMS-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.60
Rot. Bonds4

About methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate

methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate (PubChem CID 167927596) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate
PubChem CID167927596
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Namemethyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate
SMILESC#CCCCn1cc(C(=O)OC)c2cnccc2c1=O
InChIInChI=1S/C15H14N2O3/c1-3-4-5-8-17-10-13(15(19)20-2)12-9-16-7-6-11(12)14(17)18/h1,6-7,9-10H,4-5,8H2,2H3
InChIKeyBAPOFBRJLMIEMS-UHFFFAOYSA-N
XLogP1.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate?
The IUPAC name of methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate (CID 167927596) is methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate is C#CCCCn1cc(C(=O)OC)c2cnccc2c1=O.
What is the InChIKey of methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate?
The InChIKey is BAPOFBRJLMIEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-4-5-8-17-10-13(15(19)20-2)12-9-16-7-6-11(12)14(17)18/h1,6-7,9-10H,4-5,8H2,2H3.
What are the key properties of methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate?
methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate is sourced from PubChem (CID 167927596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).