5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile

C15H11Br2N — CID 139840124

IUPAC5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
SMILESN#Cc1cc(CBr)ccc1-c1ccc(CBr)cc1
InChIInChI=1S/C15H11Br2N/c16-8-11-1-4-13(5-2-11)15-6-3-12(9-17)7-14(15)10-18/h1-7H,8-9H2
InChIKeyLRBWBMYWGAYDQW-UHFFFAOYSA-N
MW365.07 g/mol
LogP5.02
Rot. Bonds3

About 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile

5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile (PubChem CID 139840124) has the molecular formula C15H11Br2N and a molecular weight of 365.07 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
PubChem CID139840124
Molecular FormulaC15H11Br2N
Molecular Weight365.07 g/mol
Exact Mass362.93
IUPAC Name5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
SMILESN#Cc1cc(CBr)ccc1-c1ccc(CBr)cc1
InChIInChI=1S/C15H11Br2N/c16-8-11-1-4-13(5-2-11)15-6-3-12(9-17)7-14(15)10-18/h1-7H,8-9H2
InChIKeyLRBWBMYWGAYDQW-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.07
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile (CID 139840124) is 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile is N#Cc1cc(CBr)ccc1-c1ccc(CBr)cc1.
What is the InChIKey of 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile?
The InChIKey is LRBWBMYWGAYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N/c16-8-11-1-4-13(5-2-11)15-6-3-12(9-17)7-14(15)10-18/h1-7H,8-9H2.
What are the key properties of 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile?
5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile has a molecular weight of 365.07 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile is sourced from PubChem (CID 139840124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).