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

C17H18F2N2O3 — CID 163218969

IUPACethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C2CC2)c2cc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C17H18F2N2O3/c1-3-24-15(22)9-13-16(23)12-7-4-10(17(2,18)19)8-14(12)21(20-13)11-5-6-11/h4,7-8,11H,3,5-6,9H2,1-2H3
InChIKeyXVAPFEVULVSALA-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate (PubChem CID 163218969) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
PubChem CID163218969
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nameethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C2CC2)c2cc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C17H18F2N2O3/c1-3-24-15(22)9-13-16(23)12-7-4-10(17(2,18)19)8-14(12)21(20-13)11-5-6-11/h4,7-8,11H,3,5-6,9H2,1-2H3
InChIKeyXVAPFEVULVSALA-UHFFFAOYSA-N
XLogP2.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate (CID 163218969) is ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate is CCOC(=O)Cc1nn(C2CC2)c2cc(C(C)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate?
The InChIKey is XVAPFEVULVSALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-3-24-15(22)9-13-16(23)12-7-4-10(17(2,18)19)8-14(12)21(20-13)11-5-6-11/h4,7-8,11H,3,5-6,9H2,1-2H3.
What are the key properties of ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate?
ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate has a molecular weight of 336.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate is sourced from PubChem (CID 163218969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).