tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate

C14H17BrN2O2 — CID 162069021

IUPACtert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1N=C(Br)Cc2ccccc21
InChIInChI=1S/C14H17BrN2O2/c1-14(2,3)19-13(18)9-17-11-7-5-4-6-10(11)8-12(15)16-17/h4-7H,8-9H2,1-3H3
InChIKeyLIAKXLCEQBOZKO-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate

tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate (PubChem CID 162069021) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate
PubChem CID162069021
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Nametert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1N=C(Br)Cc2ccccc21
InChIInChI=1S/C14H17BrN2O2/c1-14(2,3)19-13(18)9-17-11-7-5-4-6-10(11)8-12(15)16-17/h4-7H,8-9H2,1-3H3
InChIKeyLIAKXLCEQBOZKO-UHFFFAOYSA-N
XLogP3.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate (CID 162069021) is tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate is CC(C)(C)OC(=O)CN1N=C(Br)Cc2ccccc21.
What is the InChIKey of tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate?
The InChIKey is LIAKXLCEQBOZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-14(2,3)19-13(18)9-17-11-7-5-4-6-10(11)8-12(15)16-17/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate?
tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate has a molecular weight of 325.21 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-4H-cinnolin-1-yl)acetate is sourced from PubChem (CID 162069021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).