CID 162411546

C11H12BBrN2 — CID 162411546

IUPAC—
SMILESCn1cc[n+](C)c1[B-]c1ccccc1Br
InChIInChI=1S/C11H12BBrN2/c1-14-7-8-15(2)11(14)12-9-5-3-4-6-10(9)13/h3-8H,1-2H3
InChIKeyNPXPNESDSOMDIH-UHFFFAOYSA-N
MW262.95 g/mol
LogP0.27
Rot. Bonds2

About CID 162411546

CID 162411546 (PubChem CID 162411546) has the molecular formula C11H12BBrN2 and a molecular weight of 262.95 g/mol.

Molecular Properties

Compound NameCID 162411546
PubChem CID162411546
Molecular FormulaC11H12BBrN2
Molecular Weight262.95 g/mol
Exact Mass262.03
IUPAC Name—
SMILESCn1cc[n+](C)c1[B-]c1ccccc1Br
InChIInChI=1S/C11H12BBrN2/c1-14-7-8-15(2)11(14)12-9-5-3-4-6-10(9)13/h3-8H,1-2H3
InChIKeyNPXPNESDSOMDIH-UHFFFAOYSA-N
XLogP0.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.95
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162411546?
The IUPAC name of CID 162411546 (CID 162411546) is not available.
What is the SMILES notation for CID 162411546?
The canonical SMILES for CID 162411546 is Cn1cc[n+](C)c1[B-]c1ccccc1Br.
What is the InChIKey of CID 162411546?
The InChIKey is NPXPNESDSOMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BBrN2/c1-14-7-8-15(2)11(14)12-9-5-3-4-6-10(9)13/h3-8H,1-2H3.
What are the key properties of CID 162411546?
CID 162411546 has a molecular weight of 262.95 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162411546 is sourced from PubChem (CID 162411546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).