methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate

C11H7NO5 — CID 116851727

IUPACmethyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate
SMILESCOC(=O)C1=C(c2cccnc2)OC(=O)C1=O
InChIInChI=1S/C11H7NO5/c1-16-10(14)7-8(13)11(15)17-9(7)6-3-2-4-12-5-6/h2-5H,1H3
InChIKeyKZXPAAVXGNKDQM-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.09
Rot. Bonds2

About methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate

methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate (PubChem CID 116851727) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate
PubChem CID116851727
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Namemethyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate
SMILESCOC(=O)C1=C(c2cccnc2)OC(=O)C1=O
InChIInChI=1S/C11H7NO5/c1-16-10(14)7-8(13)11(15)17-9(7)6-3-2-4-12-5-6/h2-5H,1H3
InChIKeyKZXPAAVXGNKDQM-UHFFFAOYSA-N
XLogP0.09
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate?
The IUPAC name of methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate (CID 116851727) is methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate.
What is the SMILES notation for methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate?
The canonical SMILES for methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate is COC(=O)C1=C(c2cccnc2)OC(=O)C1=O.
What is the InChIKey of methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate?
The InChIKey is KZXPAAVXGNKDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c1-16-10(14)7-8(13)11(15)17-9(7)6-3-2-4-12-5-6/h2-5H,1H3.
What are the key properties of methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate?
methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate has a molecular weight of 233.18 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate is sourced from PubChem (CID 116851727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).