ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate

C15H13N2O4+ — CID 7056969

IUPACethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)oc3ccccc3c2[nH+]c1N
InChIInChI=1S/C15H12N2O4/c1-2-20-14(18)10-7-9-12(17-13(10)16)8-5-3-4-6-11(8)21-15(9)19/h3-7H,2H2,1H3,(H2,16,17)/p+1
InChIKeyQLPLQFZKLIIWRM-UHFFFAOYSA-O
MW285.28 g/mol
LogP1.52
Rot. Bonds2

About ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate

ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate (PubChem CID 7056969) has the molecular formula C15H13N2O4+ and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
PubChem CID7056969
Molecular FormulaC15H13N2O4+
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Nameethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)oc3ccccc3c2[nH+]c1N
InChIInChI=1S/C15H12N2O4/c1-2-20-14(18)10-7-9-12(17-13(10)16)8-5-3-4-6-11(8)21-15(9)19/h3-7H,2H2,1H3,(H2,16,17)/p+1
InChIKeyQLPLQFZKLIIWRM-UHFFFAOYSA-O
XLogP1.52
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
CID 7056972
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate
CID 6952701
ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
(4-methyl-2-oxochromen-3-yl) propanoate
CID 155490260
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate (CID 7056969) is ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate is CCOC(=O)c1cc2c(=O)oc3ccccc3c2[nH+]c1N.
What is the InChIKey of ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
The InChIKey is QLPLQFZKLIIWRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O4/c1-2-20-14(18)10-7-9-12(17-13(10)16)8-5-3-4-6-11(8)21-15(9)19/h3-7H,2H2,1H3,(H2,16,17)/p+1.
What are the key properties of ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate has a molecular weight of 285.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 7056969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).