pyrrolidine-1-carboximidoyl bromide

C5H9BrN2 — CID 14042534

IUPACpyrrolidine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)N1CCCC1
InChIInChI=1S/C5H9BrN2/c6-5(7)8-3-1-2-4-8/h7H,1-4H2/b7-5+
InChIKeyOVYBWAXOPVQVRQ-FNORWQNLSA-N
MW177.04 g/mol
LogP1.41
Rot. Bonds

About pyrrolidine-1-carboximidoyl bromide

pyrrolidine-1-carboximidoyl bromide (PubChem CID 14042534) has the molecular formula C5H9BrN2 and a molecular weight of 177.04 g/mol. Its IUPAC name is pyrrolidine-1-carboximidoyl bromide.

Molecular Properties

Compound Namepyrrolidine-1-carboximidoyl bromide
PubChem CID14042534
Molecular FormulaC5H9BrN2
Molecular Weight177.04 g/mol
Exact Mass175.99
IUPAC Namepyrrolidine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)N1CCCC1
InChIInChI=1S/C5H9BrN2/c6-5(7)8-3-1-2-4-8/h7H,1-4H2/b7-5+
InChIKeyOVYBWAXOPVQVRQ-FNORWQNLSA-N
XLogP1.41
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1-carboximidoyl bromide?
The IUPAC name of pyrrolidine-1-carboximidoyl bromide (CID 14042534) is pyrrolidine-1-carboximidoyl bromide.
What is the SMILES notation for pyrrolidine-1-carboximidoyl bromide?
The canonical SMILES for pyrrolidine-1-carboximidoyl bromide is [H]/N=C(\Br)N1CCCC1.
What is the InChIKey of pyrrolidine-1-carboximidoyl bromide?
The InChIKey is OVYBWAXOPVQVRQ-FNORWQNLSA-N. The full InChI is InChI=1S/C5H9BrN2/c6-5(7)8-3-1-2-4-8/h7H,1-4H2/b7-5+.
What are the key properties of pyrrolidine-1-carboximidoyl bromide?
pyrrolidine-1-carboximidoyl bromide has a molecular weight of 177.04 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1-carboximidoyl bromide is sourced from PubChem (CID 14042534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).