1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid

C13H13BrN2O2 — CID 117493871

IUPAC1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid
SMILESCn1nc(Br)c2ccc(C3(C(=O)O)CCC3)cc21
InChIInChI=1S/C13H13BrN2O2/c1-16-10-7-8(3-4-9(10)11(14)15-16)13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyZCHUUOJFKOHBME-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid

1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid (PubChem CID 117493871) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid
PubChem CID117493871
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid
SMILESCn1nc(Br)c2ccc(C3(C(=O)O)CCC3)cc21
InChIInChI=1S/C13H13BrN2O2/c1-16-10-7-8(3-4-9(10)11(14)15-16)13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyZCHUUOJFKOHBME-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid (CID 117493871) is 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid is Cn1nc(Br)c2ccc(C3(C(=O)O)CCC3)cc21.
What is the InChIKey of 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid?
The InChIKey is ZCHUUOJFKOHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-10-7-8(3-4-9(10)11(14)15-16)13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid?
1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117493871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).