ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate

C12H12F2N2O3 — CID 71204580

IUPACethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
SMILESCCOC(=O)Cn1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C12H12F2N2O3/c1-2-19-7(17)4-16-10(12(13)14)8-5-3-6(5)11(18)9(8)15-16/h5-6,12H,2-4H2,1H3
InChIKeyRPBOKGUSYMPWAG-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.68
Rot. Bonds4

About ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate

ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate (PubChem CID 71204580) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
PubChem CID71204580
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Nameethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
SMILESCCOC(=O)Cn1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C12H12F2N2O3/c1-2-19-7(17)4-16-10(12(13)14)8-5-3-6(5)11(18)9(8)15-16/h5-6,12H,2-4H2,1H3
InChIKeyRPBOKGUSYMPWAG-UHFFFAOYSA-N
XLogP1.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
The IUPAC name of ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate (CID 71204580) is ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate.
What is the SMILES notation for ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
The canonical SMILES for ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate is CCOC(=O)Cn1nc2c(c1C(F)F)C1CC1C2=O.
What is the InChIKey of ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
The InChIKey is RPBOKGUSYMPWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-2-19-7(17)4-16-10(12(13)14)8-5-3-6(5)11(18)9(8)15-16/h5-6,12H,2-4H2,1H3.
What are the key properties of ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate has a molecular weight of 270.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate is sourced from PubChem (CID 71204580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).