tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate

C14H16BrNO3 — CID 57366378

IUPACtert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-5-4-9(15)8-11(10)16/h4-5,8H,6-7H2,1-3H3
InChIKeyKWUVVIPLFNGFMD-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.78
Rot. Bonds

About tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate

tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate (PubChem CID 57366378) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
PubChem CID57366378
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nametert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-5-4-9(15)8-11(10)16/h4-5,8H,6-7H2,1-3H3
InChIKeyKWUVVIPLFNGFMD-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate (CID 57366378) is tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is KWUVVIPLFNGFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-5-4-9(15)8-11(10)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate?
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 57366378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).