[azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate

C19H17IN3O3P — CID 123224703

IUPAC[azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C1I.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10N3OP.C7H7IO2/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10-7(9)5-3-2-4-6(5)8/h1-10H;3-4H,2H2,1H3
InChIKeyGLOIUBCCTNXFDB-UHFFFAOYSA-N
MW493.24 g/mol
LogP5.03
Rot. Bonds4

About [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate

[azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate (PubChem CID 123224703) has the molecular formula C19H17IN3O3P and a molecular weight of 493.24 g/mol. Its IUPAC name is [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name[azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
PubChem CID123224703
Molecular FormulaC19H17IN3O3P
Molecular Weight493.24 g/mol
Exact Mass493.01
IUPAC Name[azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C1I.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10N3OP.C7H7IO2/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10-7(9)5-3-2-4-6(5)8/h1-10H;3-4H,2H2,1H3
InChIKeyGLOIUBCCTNXFDB-UHFFFAOYSA-N
XLogP5.03
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate (CID 123224703) is [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=CCC=C1I.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
The InChIKey is GLOIUBCCTNXFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3OP.C7H7IO2/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-10-7(9)5-3-2-4-6(5)8/h1-10H;3-4H,2H2,1H3.
What are the key properties of [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
[azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate has a molecular weight of 493.24 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [azido(phenyl)phosphoryl]benzene;methyl 5-iodocyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 123224703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).