3-iminobutanimidoyl bromide

C4H7BrN2 — CID 118688687

IUPAC3-iminobutanimidoyl bromide
SMILES[H]/N=C(\Br)C/C(C)=N/[H]
InChIInChI=1S/C4H7BrN2/c1-3(6)2-4(5)7/h6-7H,2H2,1H3/b6-3+,7-4-
InChIKeySVFKSHABBYVZGE-JOVCIAKGSA-N
MW163.02 g/mol
LogP1.79
Rot. Bonds2

About 3-iminobutanimidoyl bromide

3-iminobutanimidoyl bromide (PubChem CID 118688687) has the molecular formula C4H7BrN2 and a molecular weight of 163.02 g/mol. Its IUPAC name is 3-iminobutanimidoyl bromide.

Molecular Properties

Compound Name3-iminobutanimidoyl bromide
PubChem CID118688687
Molecular FormulaC4H7BrN2
Molecular Weight163.02 g/mol
Exact Mass161.98
IUPAC Name3-iminobutanimidoyl bromide
SMILES[H]/N=C(\Br)C/C(C)=N/[H]
InChIInChI=1S/C4H7BrN2/c1-3(6)2-4(5)7/h6-7H,2H2,1H3/b6-3+,7-4-
InChIKeySVFKSHABBYVZGE-JOVCIAKGSA-N
XLogP1.79
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.02
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminobutanimidoyl bromide?
The IUPAC name of 3-iminobutanimidoyl bromide (CID 118688687) is 3-iminobutanimidoyl bromide.
What is the SMILES notation for 3-iminobutanimidoyl bromide?
The canonical SMILES for 3-iminobutanimidoyl bromide is [H]/N=C(\Br)C/C(C)=N/[H].
What is the InChIKey of 3-iminobutanimidoyl bromide?
The InChIKey is SVFKSHABBYVZGE-JOVCIAKGSA-N. The full InChI is InChI=1S/C4H7BrN2/c1-3(6)2-4(5)7/h6-7H,2H2,1H3/b6-3+,7-4-.
What are the key properties of 3-iminobutanimidoyl bromide?
3-iminobutanimidoyl bromide has a molecular weight of 163.02 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutanimidoyl bromide is sourced from PubChem (CID 118688687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).