5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid

C10H10F2N2O2 — CID 90036831

IUPAC5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid
SMILESCC12Cc3[nH]nc(C(=O)O)c3CC1C2(F)F
InChIInChI=1S/C10H10F2N2O2/c1-9-3-5-4(2-6(9)10(9,11)12)7(8(15)16)14-13-5/h6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyUPJCUIBKJREYLW-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.48
Rot. Bonds1

About 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid

5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid (PubChem CID 90036831) has the molecular formula C10H10F2N2O2 and a molecular weight of 228.20 g/mol. Its IUPAC name is 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid
PubChem CID90036831
Molecular FormulaC10H10F2N2O2
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid
SMILESCC12Cc3[nH]nc(C(=O)O)c3CC1C2(F)F
InChIInChI=1S/C10H10F2N2O2/c1-9-3-5-4(2-6(9)10(9,11)12)7(8(15)16)14-13-5/h6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyUPJCUIBKJREYLW-UHFFFAOYSA-N
XLogP1.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid (CID 90036831) is 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid is CC12Cc3[nH]nc(C(=O)O)c3CC1C2(F)F.
What is the InChIKey of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid?
The InChIKey is UPJCUIBKJREYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2/c1-9-3-5-4(2-6(9)10(9,11)12)7(8(15)16)14-13-5/h6H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid?
5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid is sourced from PubChem (CID 90036831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).