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

C13H12N2O5 — CID 67154713

IUPAC3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
SMILESCOC(=O)C1Cc2cc(C=CC(=O)O)cnc2NC1=O
InChIInChI=1S/C13H12N2O5/c1-20-13(19)9-5-8-4-7(2-3-10(16)17)6-14-11(8)15-12(9)18/h2-4,6,9H,5H2,1H3,(H,16,17)(H,14,15,18)
InChIKeySCWOZVKYHJFXCN-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.46
Rot. Bonds3

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

3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid (PubChem CID 67154713) 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-1,8-naphthyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
PubChem CID67154713
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
SMILESCOC(=O)C1Cc2cc(C=CC(=O)O)cnc2NC1=O
InChIInChI=1S/C13H12N2O5/c1-20-13(19)9-5-8-4-7(2-3-10(16)17)6-14-11(8)15-12(9)18/h2-4,6,9H,5H2,1H3,(H,16,17)(H,14,15,18)
InChIKeySCWOZVKYHJFXCN-UHFFFAOYSA-N
XLogP0.46
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1,8-naphthyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid (CID 67154713) is 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid is COC(=O)C1Cc2cc(C=CC(=O)O)cnc2NC1=O.
What is the InChIKey of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid?
The InChIKey is SCWOZVKYHJFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-20-13(19)9-5-8-4-7(2-3-10(16)17)6-14-11(8)15-12(9)18/h2-4,6,9H,5H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid?
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 67154713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).