2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid

C15H17FN2O3 — CID 163218933

IUPAC2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
SMILESCCn1nc(CC(=O)O)c(=O)c2ccc(C(C)(C)F)cc21
InChIInChI=1S/C15H17FN2O3/c1-4-18-12-7-9(15(2,3)16)5-6-10(12)14(21)11(17-18)8-13(19)20/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyJAXWRRPYVMNIHG-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.25
Rot. Bonds4

About 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid

2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid (PubChem CID 163218933) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
PubChem CID163218933
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
SMILESCCn1nc(CC(=O)O)c(=O)c2ccc(C(C)(C)F)cc21
InChIInChI=1S/C15H17FN2O3/c1-4-18-12-7-9(15(2,3)16)5-6-10(12)14(21)11(17-18)8-13(19)20/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyJAXWRRPYVMNIHG-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid (CID 163218933) is 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid is CCn1nc(CC(=O)O)c(=O)c2ccc(C(C)(C)F)cc21.
What is the InChIKey of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid?
The InChIKey is JAXWRRPYVMNIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-4-18-12-7-9(15(2,3)16)5-6-10(12)14(21)11(17-18)8-13(19)20/h5-7H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid?
2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid has a molecular weight of 292.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid is sourced from PubChem (CID 163218933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).