ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate

C16H13ClN2O5 — CID 20561038

IUPACethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2oc3ccc(Cl)cc3c(=O)c2nc1NOC
InChIInChI=1S/C16H13ClN2O5/c1-3-23-16(21)10-7-12-13(18-15(10)19-22-2)14(20)9-6-8(17)4-5-11(9)24-12/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyWBRKVYMORRZBFB-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.14
Rot. Bonds4

About ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate

ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate (PubChem CID 20561038) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate
PubChem CID20561038
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Nameethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2oc3ccc(Cl)cc3c(=O)c2nc1NOC
InChIInChI=1S/C16H13ClN2O5/c1-3-23-16(21)10-7-12-13(18-15(10)19-22-2)14(20)9-6-8(17)4-5-11(9)24-12/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyWBRKVYMORRZBFB-UHFFFAOYSA-N
XLogP3.14
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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 ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate (CID 20561038) is ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1cc2oc3ccc(Cl)cc3c(=O)c2nc1NOC.
What is the InChIKey of ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
The InChIKey is WBRKVYMORRZBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-3-23-16(21)10-7-12-13(18-15(10)19-22-2)14(20)9-6-8(17)4-5-11(9)24-12/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate?
ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate has a molecular weight of 348.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 20561038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).