propan-2-yl 2-oxo-1H-quinoline-4-carboxylate

C13H13NO3 — CID 649586

IUPACpropan-2-yl 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-8(2)17-13(16)10-7-12(15)14-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,14,15)
InChIKeyPLLXXQKZCCYCPW-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.09
Rot. Bonds2

About propan-2-yl 2-oxo-1H-quinoline-4-carboxylate

propan-2-yl 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 649586) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is propan-2-yl 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-oxo-1H-quinoline-4-carboxylate
PubChem CID649586
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namepropan-2-yl 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-8(2)17-13(16)10-7-12(15)14-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,14,15)
InChIKeyPLLXXQKZCCYCPW-UHFFFAOYSA-N
XLogP2.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of propan-2-yl 2-oxo-1H-quinoline-4-carboxylate (CID 649586) is propan-2-yl 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for propan-2-yl 2-oxo-1H-quinoline-4-carboxylate is CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of propan-2-yl 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is PLLXXQKZCCYCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)17-13(16)10-7-12(15)14-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,14,15).
What are the key properties of propan-2-yl 2-oxo-1H-quinoline-4-carboxylate?
propan-2-yl 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 649586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).