8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid

C13H11FN2O2 — CID 139896956

IUPAC8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(F)ccc1CC2
InChIInChI=1S/C13H11FN2O2/c1-16-12-9(11(15-16)13(17)18)5-3-7-2-4-8(14)6-10(7)12/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyHNJLOGTVYLFYRO-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.02
Rot. Bonds1

About 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid

8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid (PubChem CID 139896956) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
PubChem CID139896956
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(F)ccc1CC2
InChIInChI=1S/C13H11FN2O2/c1-16-12-9(11(15-16)13(17)18)5-3-7-2-4-8(14)6-10(7)12/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyHNJLOGTVYLFYRO-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid (CID 139896956) is 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1cc(F)ccc1CC2.
What is the InChIKey of 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
The InChIKey is HNJLOGTVYLFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-16-12-9(11(15-16)13(17)18)5-3-7-2-4-8(14)6-10(7)12/h2,4,6H,3,5H2,1H3,(H,17,18).
What are the key properties of 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid?
8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid has a molecular weight of 246.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid is sourced from PubChem (CID 139896956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).