ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C16H13NO4 — CID 3703706

IUPACethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C
InChIInChI=1S/C16H13NO4/c1-3-20-16(19)11-8-12-14(18)10-6-4-5-7-13(10)21-15(12)17-9(11)2/h4-8H,3H2,1-2H3
InChIKeyBCJRRWJSGVGNMA-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.83
Rot. Bonds2

About ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 3703706) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID3703706
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Nameethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C
InChIInChI=1S/C16H13NO4/c1-3-20-16(19)11-8-12-14(18)10-6-4-5-7-13(10)21-15(12)17-9(11)2/h4-8H,3H2,1-2H3
InChIKeyBCJRRWJSGVGNMA-UHFFFAOYSA-N
XLogP2.83
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 3703706) is ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C.
What is the InChIKey of ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is BCJRRWJSGVGNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-3-20-16(19)11-8-12-14(18)10-6-4-5-7-13(10)21-15(12)17-9(11)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 3703706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).