methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate

C10H11IN5O3P — CID 178106040

IUPACmethyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1nc2c3c(nn(PI)c3n1)OCCN2C
InChIInChI=1S/C10H11IN5O3P/c1-15-3-4-19-9-5-7(15)12-6(10(17)18-2)13-8(5)16(14-9)20-11/h20H,3-4H2,1-2H3
InChIKeyMWPKGLSWGZDQHU-UHFFFAOYSA-N
MW407.11 g/mol
LogP1.23
Rot. Bonds2

About methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate

methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate (PubChem CID 178106040) has the molecular formula C10H11IN5O3P and a molecular weight of 407.11 g/mol. Its IUPAC name is methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
PubChem CID178106040
Molecular FormulaC10H11IN5O3P
Molecular Weight407.11 g/mol
Exact Mass406.96
IUPAC Namemethyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1nc2c3c(nn(PI)c3n1)OCCN2C
InChIInChI=1S/C10H11IN5O3P/c1-15-3-4-19-9-5-7(15)12-6(10(17)18-2)13-8(5)16(14-9)20-11/h20H,3-4H2,1-2H3
InChIKeyMWPKGLSWGZDQHU-UHFFFAOYSA-N
XLogP1.23
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The IUPAC name of methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate (CID 178106040) is methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate.
What is the SMILES notation for methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The canonical SMILES for methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate is COC(=O)c1nc2c3c(nn(PI)c3n1)OCCN2C.
What is the InChIKey of methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The InChIKey is MWPKGLSWGZDQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN5O3P/c1-15-3-4-19-9-5-7(15)12-6(10(17)18-2)13-8(5)16(14-9)20-11/h20H,3-4H2,1-2H3.
What are the key properties of methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate has a molecular weight of 407.11 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 178106040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).