2-methylprop-2-enyl 1H-indazole-6-carboxylate

C12H12N2O2 — CID 33058137

IUPAC2-methylprop-2-enyl 1H-indazole-6-carboxylate
SMILESC=C(C)COC(=O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C12H12N2O2/c1-8(2)7-16-12(15)9-3-4-10-6-13-14-11(10)5-9/h3-6H,1,7H2,2H3,(H,13,14)
InChIKeyNPFJBDONSKTHRR-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.30
Rot. Bonds3

About 2-methylprop-2-enyl 1H-indazole-6-carboxylate

2-methylprop-2-enyl 1H-indazole-6-carboxylate (PubChem CID 33058137) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methylprop-2-enyl 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 1H-indazole-6-carboxylate
PubChem CID33058137
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-methylprop-2-enyl 1H-indazole-6-carboxylate
SMILESC=C(C)COC(=O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C12H12N2O2/c1-8(2)7-16-12(15)9-3-4-10-6-13-14-11(10)5-9/h3-6H,1,7H2,2H3,(H,13,14)
InChIKeyNPFJBDONSKTHRR-UHFFFAOYSA-N
XLogP2.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.30
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 2-methylprop-2-enyl 1H-indazole-6-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 1H-indazole-6-carboxylate (CID 33058137) is 2-methylprop-2-enyl 1H-indazole-6-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 1H-indazole-6-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 1H-indazole-6-carboxylate is C=C(C)COC(=O)c1ccc2cn[nH]c2c1.
What is the InChIKey of 2-methylprop-2-enyl 1H-indazole-6-carboxylate?
The InChIKey is NPFJBDONSKTHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(2)7-16-12(15)9-3-4-10-6-13-14-11(10)5-9/h3-6H,1,7H2,2H3,(H,13,14).
What are the key properties of 2-methylprop-2-enyl 1H-indazole-6-carboxylate?
2-methylprop-2-enyl 1H-indazole-6-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 1H-indazole-6-carboxylate is sourced from PubChem (CID 33058137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).