CID 163683283

C14H10B2I2O4 — CID 163683283

IUPAC—
SMILES[B]C([B])(I)C(C)(I)C(=O)Oc1cccc2c(O)cc(O)cc12
InChIInChI=1S/C14H10B2I2O4/c1-13(17,14(15,16)18)12(21)22-11-4-2-3-8-9(11)5-7(19)6-10(8)20/h2-6,19-20H,1H3
InChIKeyRRDOZBUMZXPKML-UHFFFAOYSA-N
MW517.66 g/mol
LogP2.78
Rot. Bonds3

About CID 163683283

CID 163683283 (PubChem CID 163683283) has the molecular formula C14H10B2I2O4 and a molecular weight of 517.66 g/mol.

Molecular Properties

Compound NameCID 163683283
PubChem CID163683283
Molecular FormulaC14H10B2I2O4
Molecular Weight517.66 g/mol
Exact Mass517.89
IUPAC Name—
SMILES[B]C([B])(I)C(C)(I)C(=O)Oc1cccc2c(O)cc(O)cc12
InChIInChI=1S/C14H10B2I2O4/c1-13(17,14(15,16)18)12(21)22-11-4-2-3-8-9(11)5-7(19)6-10(8)20/h2-6,19-20H,1H3
InChIKeyRRDOZBUMZXPKML-UHFFFAOYSA-N
XLogP2.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163683283?
The IUPAC name of CID 163683283 (CID 163683283) is not available.
What is the SMILES notation for CID 163683283?
The canonical SMILES for CID 163683283 is [B]C([B])(I)C(C)(I)C(=O)Oc1cccc2c(O)cc(O)cc12.
What is the InChIKey of CID 163683283?
The InChIKey is RRDOZBUMZXPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10B2I2O4/c1-13(17,14(15,16)18)12(21)22-11-4-2-3-8-9(11)5-7(19)6-10(8)20/h2-6,19-20H,1H3.
What are the key properties of CID 163683283?
CID 163683283 has a molecular weight of 517.66 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163683283 is sourced from PubChem (CID 163683283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).