CID 91391483

C12H8BBrN2 — CID 91391483

IUPAC—
SMILES[B]c1cc(Br)ccc1/N=N/c1ccccc1
InChIInChI=1S/C12H8BBrN2/c13-11-8-9(14)6-7-12(11)16-15-10-4-2-1-3-5-10/h1-8H/b16-15+
InChIKeyRHZQRVSYFBNWOX-FOCLMDBBSA-N
MW270.93 g/mol
LogP3.66
Rot. Bonds2

About CID 91391483

CID 91391483 (PubChem CID 91391483) has the molecular formula C12H8BBrN2 and a molecular weight of 270.93 g/mol.

Molecular Properties

Compound NameCID 91391483
PubChem CID91391483
Molecular FormulaC12H8BBrN2
Molecular Weight270.93 g/mol
Exact Mass270.00
IUPAC Name—
SMILES[B]c1cc(Br)ccc1/N=N/c1ccccc1
InChIInChI=1S/C12H8BBrN2/c13-11-8-9(14)6-7-12(11)16-15-10-4-2-1-3-5-10/h1-8H/b16-15+
InChIKeyRHZQRVSYFBNWOX-FOCLMDBBSA-N
XLogP3.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.93
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91391483?
The IUPAC name of CID 91391483 (CID 91391483) is not available.
What is the SMILES notation for CID 91391483?
The canonical SMILES for CID 91391483 is [B]c1cc(Br)ccc1/N=N/c1ccccc1.
What is the InChIKey of CID 91391483?
The InChIKey is RHZQRVSYFBNWOX-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H8BBrN2/c13-11-8-9(14)6-7-12(11)16-15-10-4-2-1-3-5-10/h1-8H/b16-15+.
What are the key properties of CID 91391483?
CID 91391483 has a molecular weight of 270.93 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91391483 is sourced from PubChem (CID 91391483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).