ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C12H12ClN3O3 — CID 58155445

IUPACethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2nc(Cl)c(C#N)cc2C1O
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)16-4-3-9-8(11(16)17)5-7(6-14)10(13)15-9/h5,11,17H,2-4H2,1H3
InChIKeyZJKOENPWDUZLLG-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.61
Rot. Bonds1

About ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 58155445) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID58155445
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Nameethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2nc(Cl)c(C#N)cc2C1O
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)16-4-3-9-8(11(16)17)5-7(6-14)10(13)15-9/h5,11,17H,2-4H2,1H3
InChIKeyZJKOENPWDUZLLG-UHFFFAOYSA-N
XLogP1.61
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 58155445) is ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CCOC(=O)N1CCc2nc(Cl)c(C#N)cc2C1O.
What is the InChIKey of ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is ZJKOENPWDUZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-19-12(18)16-4-3-9-8(11(16)17)5-7(6-14)10(13)15-9/h5,11,17H,2-4H2,1H3.
What are the key properties of ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 58155445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).