CID 160745006

C3H6B2I2N2O3V — CID 160745006

IUPAC—
SMILESII.[B]C(=O)NN.[B]C(=O)OC.[V]
InChIInChI=1S/C2H3BO2.CH3BN2O.I2.V/c1-5-2(3)4;2-1(5)4-3;1-2;/h1H3;3H2,(H,4,5);;
InChIKeyJUOYVHHZXYGHOU-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.43
Rot. Bonds

About CID 160745006

CID 160745006 (PubChem CID 160745006) has the molecular formula C3H6B2I2N2O3V and a molecular weight of 444.47 g/mol.

Molecular Properties

Compound NameCID 160745006
PubChem CID160745006
Molecular FormulaC3H6B2I2N2O3V
Molecular Weight444.47 g/mol
Exact Mass444.81
IUPAC Name—
SMILESII.[B]C(=O)NN.[B]C(=O)OC.[V]
InChIInChI=1S/C2H3BO2.CH3BN2O.I2.V/c1-5-2(3)4;2-1(5)4-3;1-2;/h1H3;3H2,(H,4,5);;
InChIKeyJUOYVHHZXYGHOU-UHFFFAOYSA-N
XLogP0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160745006?
The IUPAC name of CID 160745006 (CID 160745006) is not available.
What is the SMILES notation for CID 160745006?
The canonical SMILES for CID 160745006 is II.[B]C(=O)NN.[B]C(=O)OC.[V].
What is the InChIKey of CID 160745006?
The InChIKey is JUOYVHHZXYGHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BO2.CH3BN2O.I2.V/c1-5-2(3)4;2-1(5)4-3;1-2;/h1H3;3H2,(H,4,5);;.
What are the key properties of CID 160745006?
CID 160745006 has a molecular weight of 444.47 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160745006 is sourced from PubChem (CID 160745006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).