CID 88913114

C6H3B2IN4 — CID 88913114

IUPAC—
SMILES[B]NN([B])c1nccc(I)c1C#N
InChIInChI=1S/C6H3B2IN4/c7-12-13(8)6-4(3-10)5(9)1-2-11-6/h1-2,12H
InChIKeyHLBFAJWYUREHHA-UHFFFAOYSA-N
MW279.65 g/mol
LogP0.04
Rot. Bonds2

About CID 88913114

CID 88913114 (PubChem CID 88913114) has the molecular formula C6H3B2IN4 and a molecular weight of 279.65 g/mol.

Molecular Properties

Compound NameCID 88913114
PubChem CID88913114
Molecular FormulaC6H3B2IN4
Molecular Weight279.65 g/mol
Exact Mass279.96
IUPAC Name—
SMILES[B]NN([B])c1nccc(I)c1C#N
InChIInChI=1S/C6H3B2IN4/c7-12-13(8)6-4(3-10)5(9)1-2-11-6/h1-2,12H
InChIKeyHLBFAJWYUREHHA-UHFFFAOYSA-N
XLogP0.04
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88913114?
The IUPAC name of CID 88913114 (CID 88913114) is not available.
What is the SMILES notation for CID 88913114?
The canonical SMILES for CID 88913114 is [B]NN([B])c1nccc(I)c1C#N.
What is the InChIKey of CID 88913114?
The InChIKey is HLBFAJWYUREHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3B2IN4/c7-12-13(8)6-4(3-10)5(9)1-2-11-6/h1-2,12H.
What are the key properties of CID 88913114?
CID 88913114 has a molecular weight of 279.65 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88913114 is sourced from PubChem (CID 88913114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).