tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate

C14H15ClN2O2 — CID 147058178

IUPACtert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cc2cnc(Cl)cc2cn1
InChIInChI=1S/C14H15ClN2O2/c1-14(2,3)19-13(18)6-11-4-9-8-17-12(15)5-10(9)7-16-11/h4-5,7-8H,6H2,1-3H3
InChIKeyBCQRNSQTXWCPQN-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate

tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate (PubChem CID 147058178) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate
PubChem CID147058178
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nametert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cc2cnc(Cl)cc2cn1
InChIInChI=1S/C14H15ClN2O2/c1-14(2,3)19-13(18)6-11-4-9-8-17-12(15)5-10(9)7-16-11/h4-5,7-8H,6H2,1-3H3
InChIKeyBCQRNSQTXWCPQN-UHFFFAOYSA-N
XLogP3.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate (CID 147058178) is tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate is CC(C)(C)OC(=O)Cc1cc2cnc(Cl)cc2cn1.
What is the InChIKey of tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate?
The InChIKey is BCQRNSQTXWCPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(2,3)19-13(18)6-11-4-9-8-17-12(15)5-10(9)7-16-11/h4-5,7-8H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate?
tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate has a molecular weight of 278.74 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-2,6-naphthyridin-3-yl)acetate is sourced from PubChem (CID 147058178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).