methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate

C9H11IN2O2 — CID 86262184

IUPACmethyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
SMILESCOC(=O)C1CCc2c(I)n[nH]c2C1
InChIInChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyASGQEWAVHWBJRG-UHFFFAOYSA-N
MW306.10 g/mol
LogP1.29
Rot. Bonds1

About methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate

methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate (PubChem CID 86262184) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
PubChem CID86262184
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Namemethyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
SMILESCOC(=O)C1CCc2c(I)n[nH]c2C1
InChIInChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyASGQEWAVHWBJRG-UHFFFAOYSA-N
XLogP1.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The IUPAC name of methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate (CID 86262184) is methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate is COC(=O)C1CCc2c(I)n[nH]c2C1.
What is the InChIKey of methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The InChIKey is ASGQEWAVHWBJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate has a molecular weight of 306.10 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate is sourced from PubChem (CID 86262184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).