ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate

C15H17BrN2O3 — CID 87460262

IUPACethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)c2nc(Br)ccc2c1=O
InChIInChI=1S/C15H17BrN2O3/c1-5-21-14(20)10-8-18(15(2,3)4)13-9(12(10)19)6-7-11(16)17-13/h6-8H,5H2,1-4H3
InChIKeyQTGQADJOHUHHEK-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.09
Rot. Bonds2

About ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 87460262) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID87460262
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nameethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)c2nc(Br)ccc2c1=O
InChIInChI=1S/C15H17BrN2O3/c1-5-21-14(20)10-8-18(15(2,3)4)13-9(12(10)19)6-7-11(16)17-13/h6-8H,5H2,1-4H3
InChIKeyQTGQADJOHUHHEK-UHFFFAOYSA-N
XLogP3.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.09
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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Related Compounds

ethyl 1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 600067
CID 145440043
CID 145440043
ethyl 1-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 50790358
ethyl 7-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 91367850
ethyl 4-oxo-1-quinolin-8-yl-1,8-naphthyridine-3-carboxylate
CID 70014598
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077
ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 164958293
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate
CID 67056855
ethyl 7-methyl-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 84584071
ethyl 1-[(2,5-dimethylphenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940935
ethyl 7-methyl-1-(1,2-oxazol-3-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 86777733

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 87460262) is ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C(C)(C)C)c2nc(Br)ccc2c1=O.
What is the InChIKey of ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is QTGQADJOHUHHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-5-21-14(20)10-8-18(15(2,3)4)13-9(12(10)19)6-7-11(16)17-13/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 353.22 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 87460262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).