(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

C8H6F2N2O2 — CID 90385813

IUPAC(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C8H6F2N2O2/c9-8(10)3-1-2(3)4-5(7(13)14)11-12-6(4)8/h2-3H,1H2,(H,11,12)(H,13,14)/t2-,3?/m0/s1
InChIKeyZUKNXQYYLYRCJH-SCQFTWEKSA-N
MW200.14 g/mol
LogP1.32
Rot. Bonds1

About (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (PubChem CID 90385813) has the molecular formula C8H6F2N2O2 and a molecular weight of 200.14 g/mol. Its IUPAC name is (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

Molecular Properties

Compound Name(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
PubChem CID90385813
Molecular FormulaC8H6F2N2O2
Molecular Weight200.14 g/mol
Exact Mass200.04
IUPAC Name(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C8H6F2N2O2/c9-8(10)3-1-2(3)4-5(7(13)14)11-12-6(4)8/h2-3H,1H2,(H,11,12)(H,13,14)/t2-,3?/m0/s1
InChIKeyZUKNXQYYLYRCJH-SCQFTWEKSA-N
XLogP1.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The IUPAC name of (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (CID 90385813) is (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.
What is the SMILES notation for (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The canonical SMILES for (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is O=C(O)c1n[nH]c2c1[C@H]1CC1C2(F)F.
What is the InChIKey of (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The InChIKey is ZUKNXQYYLYRCJH-SCQFTWEKSA-N. The full InChI is InChI=1S/C8H6F2N2O2/c9-8(10)3-1-2(3)4-5(7(13)14)11-12-6(4)8/h2-3H,1H2,(H,11,12)(H,13,14)/t2-,3?/m0/s1.
What are the key properties of (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid has a molecular weight of 200.14 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is sourced from PubChem (CID 90385813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).