ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate

C13H18N2O6 — CID 19374332

IUPACethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate
SMILESCCOC(=O)c1c[nH]c2ncc(OCC)cc2c1=O.O.O
InChIInChI=1S/C13H14N2O4.2H2O/c1-3-18-8-5-9-11(16)10(13(17)19-4-2)7-15-12(9)14-6-8;;/h5-7H,3-4H2,1-2H3,(H,14,15,16);2*1H2
InChIKeyKOGBOTNOPOSDDT-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.15
Rot. Bonds4

About ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate

ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate (PubChem CID 19374332) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate.

Molecular Properties

Compound Nameethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate
PubChem CID19374332
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Nameethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate
SMILESCCOC(=O)c1c[nH]c2ncc(OCC)cc2c1=O.O.O
InChIInChI=1S/C13H14N2O4.2H2O/c1-3-18-8-5-9-11(16)10(13(17)19-4-2)7-15-12(9)14-6-8;;/h5-7H,3-4H2,1-2H3,(H,14,15,16);2*1H2
InChIKeyKOGBOTNOPOSDDT-UHFFFAOYSA-N
XLogP-0.15
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate?
The IUPAC name of ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate (CID 19374332) is ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate.
What is the SMILES notation for ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate?
The canonical SMILES for ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate is CCOC(=O)c1c[nH]c2ncc(OCC)cc2c1=O.O.O.
What is the InChIKey of ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate?
The InChIKey is KOGBOTNOPOSDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4.2H2O/c1-3-18-8-5-9-11(16)10(13(17)19-4-2)7-15-12(9)14-6-8;;/h5-7H,3-4H2,1-2H3,(H,14,15,16);2*1H2.
What are the key properties of ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate?
ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate has a molecular weight of 298.30 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate;dihydrate is sourced from PubChem (CID 19374332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).