ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate

C17H17N2O4+ — CID 7056972

IUPACethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
SMILESCCNc1[nH+]c2c(cc1C(=O)OCC)c(=O)oc1ccccc12
InChIInChI=1S/C17H16N2O4/c1-3-18-15-12(16(20)22-4-2)9-11-14(19-15)10-7-5-6-8-13(10)23-17(11)21/h5-9H,3-4H2,1-2H3,(H,18,19)/p+1
InChIKeyNSVPEIDDWNWTPZ-UHFFFAOYSA-O
MW313.33 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate (PubChem CID 7056972) has the molecular formula C17H17N2O4+ and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
PubChem CID7056972
Molecular FormulaC17H17N2O4+
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Nameethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
SMILESCCNc1[nH+]c2c(cc1C(=O)OCC)c(=O)oc1ccccc12
InChIInChI=1S/C17H16N2O4/c1-3-18-15-12(16(20)22-4-2)9-11-14(19-15)10-7-5-6-8-13(10)23-17(11)21/h5-9H,3-4H2,1-2H3,(H,18,19)/p+1
InChIKeyNSVPEIDDWNWTPZ-UHFFFAOYSA-O
XLogP2.37
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.37
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-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
CID 7056969
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 4-(ethylamino)-[1]benzofuro[3,2-b]pyridine-3-carboxylate
CID 10660706
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171
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
ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
CID 3356668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate (CID 7056972) is ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate is CCNc1[nH+]c2c(cc1C(=O)OCC)c(=O)oc1ccccc12.
What is the InChIKey of ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
The InChIKey is NSVPEIDDWNWTPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O4/c1-3-18-15-12(16(20)22-4-2)9-11-14(19-15)10-7-5-6-8-13(10)23-17(11)21/h5-9H,3-4H2,1-2H3,(H,18,19)/p+1.
What are the key properties of ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate?
ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 7056972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).