tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate

C14H14ClIN2O3 — CID 171098978

IUPACtert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(I)c(=O)c2ncc(Cl)cc21
InChIInChI=1S/C14H14ClIN2O3/c1-14(2,3)21-11(19)7-18-6-9(16)13(20)12-10(18)4-8(15)5-17-12/h4-6H,7H2,1-3H3
InChIKeyWZKJFAJYWDADSD-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate

tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate (PubChem CID 171098978) has the molecular formula C14H14ClIN2O3 and a molecular weight of 420.63 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate
PubChem CID171098978
Molecular FormulaC14H14ClIN2O3
Molecular Weight420.63 g/mol
Exact Mass419.97
IUPAC Nametert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(I)c(=O)c2ncc(Cl)cc21
InChIInChI=1S/C14H14ClIN2O3/c1-14(2,3)21-11(19)7-18-6-9(16)13(20)12-10(18)4-8(15)5-17-12/h4-6H,7H2,1-3H3
InChIKeyWZKJFAJYWDADSD-UHFFFAOYSA-N
XLogP3.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate (CID 171098978) is tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate is CC(C)(C)OC(=O)Cn1cc(I)c(=O)c2ncc(Cl)cc21.
What is the InChIKey of tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate?
The InChIKey is WZKJFAJYWDADSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O3/c1-14(2,3)21-11(19)7-18-6-9(16)13(20)12-10(18)4-8(15)5-17-12/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate?
tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate has a molecular weight of 420.63 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate is sourced from PubChem (CID 171098978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).