3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid

C13H12N2O5 — CID 123233200

IUPAC3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid
SMILESCOC(=O)C1Nc2cc(C=CC(=O)O)cnc2CC1=O
InChIInChI=1S/C13H12N2O5/c1-20-13(19)12-10(16)5-8-9(15-12)4-7(6-14-8)2-3-11(17)18/h2-4,6,12,15H,5H2,1H3,(H,17,18)
InChIKeyFHWSZJFXHOHGJO-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.26
Rot. Bonds3

About 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid

3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid (PubChem CID 123233200) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid
PubChem CID123233200
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid
SMILESCOC(=O)C1Nc2cc(C=CC(=O)O)cnc2CC1=O
InChIInChI=1S/C13H12N2O5/c1-20-13(19)12-10(16)5-8-9(15-12)4-7(6-14-8)2-3-11(17)18/h2-4,6,12,15H,5H2,1H3,(H,17,18)
InChIKeyFHWSZJFXHOHGJO-UHFFFAOYSA-N
XLogP0.26
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid (CID 123233200) is 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid is COC(=O)C1Nc2cc(C=CC(=O)O)cnc2CC1=O.
What is the InChIKey of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid?
The InChIKey is FHWSZJFXHOHGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-20-13(19)12-10(16)5-8-9(15-12)4-7(6-14-8)2-3-11(17)18/h2-4,6,12,15H,5H2,1H3,(H,17,18).
What are the key properties of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid?
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,5-naphthyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 123233200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).