2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C10H7F3N2O3 — CID 71186722

IUPAC2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)9-6-3-1-4(3)8(18)7(6)15(14-9)2-5(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyHJZGJAPRXYBJDE-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.29
Rot. Bonds2

About 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 71186722) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID71186722
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)9-6-3-1-4(3)8(18)7(6)15(14-9)2-5(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyHJZGJAPRXYBJDE-UHFFFAOYSA-N
XLogP1.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The IUPAC name of 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 71186722) is 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21.
What is the InChIKey of 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is HJZGJAPRXYBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)9-6-3-1-4(3)8(18)7(6)15(14-9)2-5(16)17/h3-4H,1-2H2,(H,16,17).
What are the key properties of 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 260.17 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 71186722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).