4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid

C18H15NO6 — CID 16728054

IUPAC4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid
SMILESCC1=CC2C(=O)c3cc(C(=O)CC(=O)C(=O)O)c(C)nc3OC2C=C1
InChIInChI=1S/C18H15NO6/c1-8-3-4-15-11(5-8)16(22)12-6-10(9(2)19-17(12)25-15)13(20)7-14(21)18(23)24/h3-6,11,15H,7H2,1-2H3,(H,23,24)
InChIKeyJABBQOGQGITBHR-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.69
Rot. Bonds4

About 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid

4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid (PubChem CID 16728054) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid
PubChem CID16728054
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid
SMILESCC1=CC2C(=O)c3cc(C(=O)CC(=O)C(=O)O)c(C)nc3OC2C=C1
InChIInChI=1S/C18H15NO6/c1-8-3-4-15-11(5-8)16(22)12-6-10(9(2)19-17(12)25-15)13(20)7-14(21)18(23)24/h3-6,11,15H,7H2,1-2H3,(H,23,24)
InChIKeyJABBQOGQGITBHR-UHFFFAOYSA-N
XLogP1.69
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid (CID 16728054) is 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid is CC1=CC2C(=O)c3cc(C(=O)CC(=O)C(=O)O)c(C)nc3OC2C=C1.
What is the InChIKey of 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid?
The InChIKey is JABBQOGQGITBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-8-3-4-15-11(5-8)16(22)12-6-10(9(2)19-17(12)25-15)13(20)7-14(21)18(23)24/h3-6,11,15H,7H2,1-2H3,(H,23,24).
What are the key properties of 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid?
4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid has a molecular weight of 341.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dimethyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 16728054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).