4-bromo-2,3,5,6-tetradeuteriobenzonitrile

C7H4BrN — CID 71309635

IUPAC4-bromo-2,3,5,6-tetradeuteriobenzonitrile
SMILES[2H]c1c([2H])c(C#N)c([2H])c([2H])c1Br
InChIInChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D
InChIKeyHQSCPPCMBMFJJN-RHQRLBAQSA-N
MW186.04 g/mol
LogP2.32
Rot. Bonds

About 4-bromo-2,3,5,6-tetradeuteriobenzonitrile

4-bromo-2,3,5,6-tetradeuteriobenzonitrile (PubChem CID 71309635) has the molecular formula C7H4BrN and a molecular weight of 186.04 g/mol. Its IUPAC name is 4-bromo-2,3,5,6-tetradeuteriobenzonitrile.

Molecular Properties

Compound Name4-bromo-2,3,5,6-tetradeuteriobenzonitrile
PubChem CID71309635
Molecular FormulaC7H4BrN
Molecular Weight186.04 g/mol
Exact Mass184.98
IUPAC Name4-bromo-2,3,5,6-tetradeuteriobenzonitrile
SMILES[2H]c1c([2H])c(C#N)c([2H])c([2H])c1Br
InChIInChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D
InChIKeyHQSCPPCMBMFJJN-RHQRLBAQSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5,6-tetradeuteriobenzonitrile?
The IUPAC name of 4-bromo-2,3,5,6-tetradeuteriobenzonitrile (CID 71309635) is 4-bromo-2,3,5,6-tetradeuteriobenzonitrile.
What is the SMILES notation for 4-bromo-2,3,5,6-tetradeuteriobenzonitrile?
The canonical SMILES for 4-bromo-2,3,5,6-tetradeuteriobenzonitrile is [2H]c1c([2H])c(C#N)c([2H])c([2H])c1Br.
What is the InChIKey of 4-bromo-2,3,5,6-tetradeuteriobenzonitrile?
The InChIKey is HQSCPPCMBMFJJN-RHQRLBAQSA-N. The full InChI is InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D.
What are the key properties of 4-bromo-2,3,5,6-tetradeuteriobenzonitrile?
4-bromo-2,3,5,6-tetradeuteriobenzonitrile has a molecular weight of 186.04 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,5,6-tetradeuteriobenzonitrile is sourced from PubChem (CID 71309635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).