ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate

C13H11Cl2FN2O3 — CID 18973167

IUPACethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCF)c2c(Cl)c(Cl)ncc2c1=O
InChIInChI=1S/C13H11Cl2FN2O3/c1-2-21-13(20)8-6-18(4-3-16)10-7(11(8)19)5-17-12(15)9(10)14/h5-6H,2-4H2,1H3
InChIKeyNUDVPYMTJBRJPH-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.85
Rot. Bonds4

About ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate

ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate (PubChem CID 18973167) has the molecular formula C13H11Cl2FN2O3 and a molecular weight of 333.15 g/mol. Its IUPAC name is ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate
PubChem CID18973167
Molecular FormulaC13H11Cl2FN2O3
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Nameethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCF)c2c(Cl)c(Cl)ncc2c1=O
InChIInChI=1S/C13H11Cl2FN2O3/c1-2-21-13(20)8-6-18(4-3-16)10-7(11(8)19)5-17-12(15)9(10)14/h5-6H,2-4H2,1H3
InChIKeyNUDVPYMTJBRJPH-UHFFFAOYSA-N
XLogP2.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate (CID 18973167) is ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate is CCOC(=O)c1cn(CCF)c2c(Cl)c(Cl)ncc2c1=O.
What is the InChIKey of ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
The InChIKey is NUDVPYMTJBRJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O3/c1-2-21-13(20)8-6-18(4-3-16)10-7(11(8)19)5-17-12(15)9(10)14/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate has a molecular weight of 333.15 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dichloro-1-(2-fluoroethyl)-4-oxo-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 18973167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).