methyl 1-iodophosphanylindazole-3-carboxylate

C9H8IN2O2P — CID 171497876

IUPACmethyl 1-iodophosphanylindazole-3-carboxylate
SMILESCOC(=O)c1nn(PI)c2ccccc12
InChIInChI=1S/C9H8IN2O2P/c1-14-9(13)8-6-4-2-3-5-7(6)12(11-8)15-10/h2-5,15H,1H3
InChIKeyRWXMIJPVESFVEF-UHFFFAOYSA-N
MW334.05 g/mol
LogP2.61
Rot. Bonds2

About methyl 1-iodophosphanylindazole-3-carboxylate

methyl 1-iodophosphanylindazole-3-carboxylate (PubChem CID 171497876) has the molecular formula C9H8IN2O2P and a molecular weight of 334.05 g/mol. Its IUPAC name is methyl 1-iodophosphanylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-iodophosphanylindazole-3-carboxylate
PubChem CID171497876
Molecular FormulaC9H8IN2O2P
Molecular Weight334.05 g/mol
Exact Mass333.94
IUPAC Namemethyl 1-iodophosphanylindazole-3-carboxylate
SMILESCOC(=O)c1nn(PI)c2ccccc12
InChIInChI=1S/C9H8IN2O2P/c1-14-9(13)8-6-4-2-3-5-7(6)12(11-8)15-10/h2-5,15H,1H3
InChIKeyRWXMIJPVESFVEF-UHFFFAOYSA-N
XLogP2.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-methylpropyl)indazole-3-carboxylate
CID 10489745
methyl 1-(3-methoxypropyl)indazole-3-carboxylate
CID 68501253
methyl 1-(3-cyanopropyl)indazole-3-carboxylate
CID 68892890
methyl 1-acetyl-3-fluoroindole-2-carboxylate
CID 133062838
1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate
CID 170407140
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 3-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121172
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264
CID 87571723
CID 87571723
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 2-bromopyrazolo[1,5-a]pyridine-3-carboxylate
CID 131527386
methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101

Frequently Asked Questions

What is the IUPAC name of methyl 1-iodophosphanylindazole-3-carboxylate?
The IUPAC name of methyl 1-iodophosphanylindazole-3-carboxylate (CID 171497876) is methyl 1-iodophosphanylindazole-3-carboxylate.
What is the SMILES notation for methyl 1-iodophosphanylindazole-3-carboxylate?
The canonical SMILES for methyl 1-iodophosphanylindazole-3-carboxylate is COC(=O)c1nn(PI)c2ccccc12.
What is the InChIKey of methyl 1-iodophosphanylindazole-3-carboxylate?
The InChIKey is RWXMIJPVESFVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN2O2P/c1-14-9(13)8-6-4-2-3-5-7(6)12(11-8)15-10/h2-5,15H,1H3.
What are the key properties of methyl 1-iodophosphanylindazole-3-carboxylate?
methyl 1-iodophosphanylindazole-3-carboxylate has a molecular weight of 334.05 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-iodophosphanylindazole-3-carboxylate is sourced from PubChem (CID 171497876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).