tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate

C16H21IN5O3P — CID 171067097

IUPACtert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate
SMILESCN(C)/C=N/C(=O)c1cc(NC(=O)OC(C)(C)C)c2cnn(PI)c2c1
InChIInChI=1S/C16H21IN5O3P/c1-16(2,3)25-15(24)20-12-6-10(14(23)18-9-21(4)5)7-13-11(12)8-19-22(13)26-17/h6-9,26H,1-5H3,(H,20,24)/b18-9+
InChIKeyIPOIFDFFKJVYTH-GIJQJNRQSA-N
MW489.25 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate

tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate (PubChem CID 171067097) has the molecular formula C16H21IN5O3P and a molecular weight of 489.25 g/mol. Its IUPAC name is tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate
PubChem CID171067097
Molecular FormulaC16H21IN5O3P
Molecular Weight489.25 g/mol
Exact Mass489.04
IUPAC Nametert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate
SMILESCN(C)/C=N/C(=O)c1cc(NC(=O)OC(C)(C)C)c2cnn(PI)c2c1
InChIInChI=1S/C16H21IN5O3P/c1-16(2,3)25-15(24)20-12-6-10(14(23)18-9-21(4)5)7-13-11(12)8-19-22(13)26-17/h6-9,26H,1-5H3,(H,20,24)/b18-9+
InChIKeyIPOIFDFFKJVYTH-GIJQJNRQSA-N
XLogP3.90
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate
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tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate
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tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
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tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
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tert-butyl N-(2-iodo-5-methylphenyl)carbamate
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tert-butyl N-(2,5-dimethylphenyl)carbamate
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tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate (CID 171067097) is tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate is CN(C)/C=N/C(=O)c1cc(NC(=O)OC(C)(C)C)c2cnn(PI)c2c1.
What is the InChIKey of tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate?
The InChIKey is IPOIFDFFKJVYTH-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H21IN5O3P/c1-16(2,3)25-15(24)20-12-6-10(14(23)18-9-21(4)5)7-13-11(12)8-19-22(13)26-17/h6-9,26H,1-5H3,(H,20,24)/b18-9+.
What are the key properties of tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate?
tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate has a molecular weight of 489.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(dimethylaminomethylidenecarbamoyl)-1-iodophosphanylindazol-4-yl]carbamate is sourced from PubChem (CID 171067097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).