ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate

C13H11BrF2N2O3 — CID 162364214

IUPACethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2cc(Br)ccc2c1=O
InChIInChI=1S/C13H11BrF2N2O3/c1-2-21-10(19)6-18-13(20)8-4-3-7(14)5-9(8)11(17-18)12(15)16/h3-5,12H,2,6H2,1H3
InChIKeyZWCJRXCPEGXMIF-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate

ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate (PubChem CID 162364214) has the molecular formula C13H11BrF2N2O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate
PubChem CID162364214
Molecular FormulaC13H11BrF2N2O3
Molecular Weight361.14 g/mol
Exact Mass359.99
IUPAC Nameethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2cc(Br)ccc2c1=O
InChIInChI=1S/C13H11BrF2N2O3/c1-2-21-10(19)6-18-13(20)8-4-3-7(14)5-9(8)11(17-18)12(15)16/h3-5,12H,2,6H2,1H3
InChIKeyZWCJRXCPEGXMIF-UHFFFAOYSA-N
XLogP2.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate (CID 162364214) is ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2cc(Br)ccc2c1=O.
What is the InChIKey of ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate?
The InChIKey is ZWCJRXCPEGXMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O3/c1-2-21-10(19)6-18-13(20)8-4-3-7(14)5-9(8)11(17-18)12(15)16/h3-5,12H,2,6H2,1H3.
What are the key properties of ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate?
ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate has a molecular weight of 361.14 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 162364214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).