CID 153373695

C11H8B2BrN3 — CID 153373695

IUPAC—
SMILESCC.[B]c1nc2c(Br)ccc(C#N)c2nc1[B]
InChIInChI=1S/C9H2B2BrN3.C2H6/c10-8-9(11)15-7-5(12)2-1-4(3-13)6(7)14-8;1-2/h1-2H;1-2H3
InChIKeyWODBVYTYCSITSH-UHFFFAOYSA-N
MW283.73 g/mol
LogP0.88
Rot. Bonds

About CID 153373695

CID 153373695 (PubChem CID 153373695) has the molecular formula C11H8B2BrN3 and a molecular weight of 283.73 g/mol.

Molecular Properties

Compound NameCID 153373695
PubChem CID153373695
Molecular FormulaC11H8B2BrN3
Molecular Weight283.73 g/mol
Exact Mass283.01
IUPAC Name—
SMILESCC.[B]c1nc2c(Br)ccc(C#N)c2nc1[B]
InChIInChI=1S/C9H2B2BrN3.C2H6/c10-8-9(11)15-7-5(12)2-1-4(3-13)6(7)14-8;1-2/h1-2H;1-2H3
InChIKeyWODBVYTYCSITSH-UHFFFAOYSA-N
XLogP0.88
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153373695?
The IUPAC name of CID 153373695 (CID 153373695) is not available.
What is the SMILES notation for CID 153373695?
The canonical SMILES for CID 153373695 is CC.[B]c1nc2c(Br)ccc(C#N)c2nc1[B].
What is the InChIKey of CID 153373695?
The InChIKey is WODBVYTYCSITSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2B2BrN3.C2H6/c10-8-9(11)15-7-5(12)2-1-4(3-13)6(7)14-8;1-2/h1-2H;1-2H3.
What are the key properties of CID 153373695?
CID 153373695 has a molecular weight of 283.73 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153373695 is sourced from PubChem (CID 153373695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).