(2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate

C11H7I2NO3 — CID 162694699

IUPAC(2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate
SMILES[C-]#[N+]c1cc(I)c(OC(=O)OCC=C)c(I)c1
InChIInChI=1S/C11H7I2NO3/c1-3-4-16-11(15)17-10-8(12)5-7(14-2)6-9(10)13/h3,5-6H,1,4H2
InChIKeyGTGDCPDZKKAHMO-UHFFFAOYSA-N
MW454.99 g/mol
LogP4.15
Rot. Bonds3

About (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate

(2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate (PubChem CID 162694699) has the molecular formula C11H7I2NO3 and a molecular weight of 454.99 g/mol. Its IUPAC name is (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate
PubChem CID162694699
Molecular FormulaC11H7I2NO3
Molecular Weight454.99 g/mol
Exact Mass454.85
IUPAC Name(2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate
SMILES[C-]#[N+]c1cc(I)c(OC(=O)OCC=C)c(I)c1
InChIInChI=1S/C11H7I2NO3/c1-3-4-16-11(15)17-10-8(12)5-7(14-2)6-9(10)13/h3,5-6H,1,4H2
InChIKeyGTGDCPDZKKAHMO-UHFFFAOYSA-N
XLogP4.15
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate?
The IUPAC name of (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate (CID 162694699) is (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate.
What is the SMILES notation for (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate?
The canonical SMILES for (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate is [C-]#[N+]c1cc(I)c(OC(=O)OCC=C)c(I)c1.
What is the InChIKey of (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate?
The InChIKey is GTGDCPDZKKAHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7I2NO3/c1-3-4-16-11(15)17-10-8(12)5-7(14-2)6-9(10)13/h3,5-6H,1,4H2.
What are the key properties of (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate?
(2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate has a molecular weight of 454.99 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diiodo-4-isocyanophenyl) prop-2-enyl carbonate is sourced from PubChem (CID 162694699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).