1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid

C16H18N2O2 — CID 21183700

IUPAC1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid
SMILESCCc1nn(C2C=CCCC2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H18N2O2/c1-2-14-13-9-8-11(16(19)20)10-15(13)18(17-14)12-6-4-3-5-7-12/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyKTSLWQIGMHYTSW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.58
Rot. Bonds3

About 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid

1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid (PubChem CID 21183700) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid
PubChem CID21183700
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid
SMILESCCc1nn(C2C=CCCC2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H18N2O2/c1-2-14-13-9-8-11(16(19)20)10-15(13)18(17-14)12-6-4-3-5-7-12/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyKTSLWQIGMHYTSW-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid (CID 21183700) is 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid is CCc1nn(C2C=CCCC2)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid?
The InChIKey is KTSLWQIGMHYTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-14-13-9-8-11(16(19)20)10-15(13)18(17-14)12-6-4-3-5-7-12/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,20).
What are the key properties of 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid?
1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylic acid is sourced from PubChem (CID 21183700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).