1-butylindazole-6-carboxylic acid

C12H14N2O2 — CID 21085166

IUPAC1-butylindazole-6-carboxylic acid
SMILESCCCCn1ncc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H14N2O2/c1-2-3-6-14-11-7-9(12(15)16)4-5-10(11)8-13-14/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyILAOEWVAWZQDML-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.53
Rot. Bonds4

About 1-butylindazole-6-carboxylic acid

1-butylindazole-6-carboxylic acid (PubChem CID 21085166) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-butylindazole-6-carboxylic acid.

Molecular Properties

Compound Name1-butylindazole-6-carboxylic acid
PubChem CID21085166
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-butylindazole-6-carboxylic acid
SMILESCCCCn1ncc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H14N2O2/c1-2-3-6-14-11-7-9(12(15)16)4-5-10(11)8-13-14/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyILAOEWVAWZQDML-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylindazole-6-carboxylic acid?
The IUPAC name of 1-butylindazole-6-carboxylic acid (CID 21085166) is 1-butylindazole-6-carboxylic acid.
What is the SMILES notation for 1-butylindazole-6-carboxylic acid?
The canonical SMILES for 1-butylindazole-6-carboxylic acid is CCCCn1ncc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-butylindazole-6-carboxylic acid?
The InChIKey is ILAOEWVAWZQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-6-14-11-7-9(12(15)16)4-5-10(11)8-13-14/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-butylindazole-6-carboxylic acid?
1-butylindazole-6-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylindazole-6-carboxylic acid is sourced from PubChem (CID 21085166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).