pyridin-3-yl 2-oxochromene-3-carboxylate

C15H9NO4 — CID 2235625

IUPACpyridin-3-yl 2-oxochromene-3-carboxylate
SMILESO=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H9NO4/c17-14(19-11-5-3-7-16-9-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-9H
InChIKeyGITBPKOUXTVFJA-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.41
Rot. Bonds2

About pyridin-3-yl 2-oxochromene-3-carboxylate

pyridin-3-yl 2-oxochromene-3-carboxylate (PubChem CID 2235625) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is pyridin-3-yl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 2-oxochromene-3-carboxylate
PubChem CID2235625
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Namepyridin-3-yl 2-oxochromene-3-carboxylate
SMILESO=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H9NO4/c17-14(19-11-5-3-7-16-9-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-9H
InChIKeyGITBPKOUXTVFJA-UHFFFAOYSA-N
XLogP2.41
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-oxochromene-3-carboxylate?
The IUPAC name of pyridin-3-yl 2-oxochromene-3-carboxylate (CID 2235625) is pyridin-3-yl 2-oxochromene-3-carboxylate.
What is the SMILES notation for pyridin-3-yl 2-oxochromene-3-carboxylate?
The canonical SMILES for pyridin-3-yl 2-oxochromene-3-carboxylate is O=C(Oc1cccnc1)c1cc2ccccc2oc1=O.
What is the InChIKey of pyridin-3-yl 2-oxochromene-3-carboxylate?
The InChIKey is GITBPKOUXTVFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c17-14(19-11-5-3-7-16-9-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-9H.
What are the key properties of pyridin-3-yl 2-oxochromene-3-carboxylate?
pyridin-3-yl 2-oxochromene-3-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2235625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).