methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate

C10H9IN2O2 — CID 123135201

IUPACmethyl 3-iodo-5-methyl-2H-indazole-6-carboxylate
SMILESCOC(=O)c1cc2n[nH]c(I)c2cc1C
InChIInChI=1S/C10H9IN2O2/c1-5-3-7-8(12-13-9(7)11)4-6(5)10(14)15-2/h3-4H,1-2H3,(H,12,13)
InChIKeyMGHIMJDNQXSLCG-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.26
Rot. Bonds1

About methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate

methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate (PubChem CID 123135201) has the molecular formula C10H9IN2O2 and a molecular weight of 316.10 g/mol. Its IUPAC name is methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-5-methyl-2H-indazole-6-carboxylate
PubChem CID123135201
Molecular FormulaC10H9IN2O2
Molecular Weight316.10 g/mol
Exact Mass315.97
IUPAC Namemethyl 3-iodo-5-methyl-2H-indazole-6-carboxylate
SMILESCOC(=O)c1cc2n[nH]c(I)c2cc1C
InChIInChI=1S/C10H9IN2O2/c1-5-3-7-8(12-13-9(7)11)4-6(5)10(14)15-2/h3-4H,1-2H3,(H,12,13)
InChIKeyMGHIMJDNQXSLCG-UHFFFAOYSA-N
XLogP2.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
methyl 3-bromo-5-fluoro-2H-indazole-6-carboxylate
CID 131513265
methyl 1,6-dimethylbenzimidazole-5-carboxylate
CID 121006340
3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
CID 157245347
methyl 3-iodo-2H-pyrazolo[4,3-b]pyridine-7-carboxylate
CID 162342553
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 4-iodo-6-methylpyridine-3-carboxylate
CID 166162841
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 6-iodo-7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 102941642
methyl 4-amino-7-chloro-6-methylquinoline-3-carboxylate
CID 102614920
methyl 6-methoxy-2,4-dimethylquinazoline-7-carboxylate
CID 143096714

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate?
The IUPAC name of methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate (CID 123135201) is methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate.
What is the SMILES notation for methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate?
The canonical SMILES for methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate is COC(=O)c1cc2n[nH]c(I)c2cc1C.
What is the InChIKey of methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate?
The InChIKey is MGHIMJDNQXSLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O2/c1-5-3-7-8(12-13-9(7)11)4-6(5)10(14)15-2/h3-4H,1-2H3,(H,12,13).
What are the key properties of methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate?
methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate has a molecular weight of 316.10 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate is sourced from PubChem (CID 123135201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).