tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate

C14H17ClN2O3 — CID 86690274

IUPACtert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCc1cc(Cl)nc2c1C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H17ClN2O3/c1-8-7-10(15)16-9-5-6-17(12(18)11(8)9)13(19)20-14(2,3)4/h7H,5-6H2,1-4H3
InChIKeyAQDAONWZFXSJNA-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate

tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate (PubChem CID 86690274) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
PubChem CID86690274
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nametert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCc1cc(Cl)nc2c1C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H17ClN2O3/c1-8-7-10(15)16-9-5-6-17(12(18)11(8)9)13(19)20-14(2,3)4/h7H,5-6H2,1-4H3
InChIKeyAQDAONWZFXSJNA-UHFFFAOYSA-N
XLogP2.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 144518623
tert-butyl 5,7-dimethyl-4-oxo-2,3-dihydro-1,8-naphthyridine-1-carboxylate
CID 172639063
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate
CID 177188718
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 68523653
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 12-bromo-11-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylate
CID 122540217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate (CID 86690274) is tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate is Cc1cc(Cl)nc2c1C(=O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is AQDAONWZFXSJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-8-7-10(15)16-9-5-6-17(12(18)11(8)9)13(19)20-14(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 86690274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).