ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate

C16H18F2N2O3 — CID 163219010

IUPACethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CC)c2cc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C16H18F2N2O3/c1-4-20-13-8-10(16(3,17)18)6-7-11(13)15(22)12(19-20)9-14(21)23-5-2/h6-8H,4-5,9H2,1-3H3
InChIKeyCHSASUFUJULBSW-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate

ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate (PubChem CID 163219010) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
PubChem CID163219010
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CC)c2cc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C16H18F2N2O3/c1-4-20-13-8-10(16(3,17)18)6-7-11(13)15(22)12(19-20)9-14(21)23-5-2/h6-8H,4-5,9H2,1-3H3
InChIKeyCHSASUFUJULBSW-UHFFFAOYSA-N
XLogP2.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate (CID 163219010) is ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate is CCOC(=O)Cc1nn(CC)c2cc(C(C)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate?
The InChIKey is CHSASUFUJULBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-4-20-13-8-10(16(3,17)18)6-7-11(13)15(22)12(19-20)9-14(21)23-5-2/h6-8H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate?
ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate has a molecular weight of 324.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate is sourced from PubChem (CID 163219010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).