ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate

C16H14N2O4 — CID 2754639

IUPACethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)oc3ccccc3c2nc1NC
InChIInChI=1S/C16H14N2O4/c1-3-21-15(19)11-8-10-13(18-14(11)17-2)9-6-4-5-7-12(9)22-16(10)20/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyQBFOXHCVWDEACN-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.56
Rot. Bonds3

About ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate

ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 2754639) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID2754639
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)oc3ccccc3c2nc1NC
InChIInChI=1S/C16H14N2O4/c1-3-21-15(19)11-8-10-13(18-14(11)17-2)9-6-4-5-7-12(9)22-16(10)20/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyQBFOXHCVWDEACN-UHFFFAOYSA-N
XLogP2.56
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate (CID 2754639) is ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(=O)oc3ccccc3c2nc1NC.
What is the InChIKey of ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is QBFOXHCVWDEACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-21-15(19)11-8-10-13(18-14(11)17-2)9-6-4-5-7-12(9)22-16(10)20/h4-8H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 2754639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).