(1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate

C19H11NO5 — CID 127029553

IUPAC(1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate
SMILESO=C(Oc1cc(O)c2c(=O)c3ccccc3oc2c1)c1ccccn1
InChIInChI=1S/C19H11NO5/c21-14-9-11(24-19(23)13-6-3-4-8-20-13)10-16-17(14)18(22)12-5-1-2-7-15(12)25-16/h1-10,21H
InChIKeySUNCJIAMBYYFGX-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.27
Rot. Bonds2

About (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate

(1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate (PubChem CID 127029553) has the molecular formula C19H11NO5 and a molecular weight of 333.30 g/mol. Its IUPAC name is (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate.

Molecular Properties

Compound Name(1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate
PubChem CID127029553
Molecular FormulaC19H11NO5
Molecular Weight333.30 g/mol
Exact Mass333.06
IUPAC Name(1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate
SMILESO=C(Oc1cc(O)c2c(=O)c3ccccc3oc2c1)c1ccccn1
InChIInChI=1S/C19H11NO5/c21-14-9-11(24-19(23)13-6-3-4-8-20-13)10-16-17(14)18(22)12-5-1-2-7-15(12)25-16/h1-10,21H
InChIKeySUNCJIAMBYYFGX-UHFFFAOYSA-N
XLogP3.27
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate?
The IUPAC name of (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate (CID 127029553) is (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate.
What is the SMILES notation for (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate?
The canonical SMILES for (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate is O=C(Oc1cc(O)c2c(=O)c3ccccc3oc2c1)c1ccccn1.
What is the InChIKey of (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate?
The InChIKey is SUNCJIAMBYYFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO5/c21-14-9-11(24-19(23)13-6-3-4-8-20-13)10-16-17(14)18(22)12-5-1-2-7-15(12)25-16/h1-10,21H.
What are the key properties of (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate?
(1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-9-oxoxanthen-3-yl) pyridine-2-carboxylate is sourced from PubChem (CID 127029553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).