N-acetyl-N'-phenylcarbamimidoyl bromide

C9H9BrN2O — CID 137297946

IUPACN-acetyl-N'-phenylcarbamimidoyl bromide
SMILESCC(=O)N/C(Br)=N/c1ccccc1
InChIInChI=1S/C9H9BrN2O/c1-7(13)11-9(10)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,13)
InChIKeyCKQNDYAQJGQEJA-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.21
Rot. Bonds1

About N-acetyl-N'-phenylcarbamimidoyl bromide

N-acetyl-N'-phenylcarbamimidoyl bromide (PubChem CID 137297946) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is N-acetyl-N'-phenylcarbamimidoyl bromide.

Molecular Properties

Compound NameN-acetyl-N'-phenylcarbamimidoyl bromide
PubChem CID137297946
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC NameN-acetyl-N'-phenylcarbamimidoyl bromide
SMILESCC(=O)N/C(Br)=N/c1ccccc1
InChIInChI=1S/C9H9BrN2O/c1-7(13)11-9(10)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,13)
InChIKeyCKQNDYAQJGQEJA-UHFFFAOYSA-N
XLogP2.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-acetyl-N'-phenylcarbamimidoyl bromide?
The IUPAC name of N-acetyl-N'-phenylcarbamimidoyl bromide (CID 137297946) is N-acetyl-N'-phenylcarbamimidoyl bromide.
What is the SMILES notation for N-acetyl-N'-phenylcarbamimidoyl bromide?
The canonical SMILES for N-acetyl-N'-phenylcarbamimidoyl bromide is CC(=O)N/C(Br)=N/c1ccccc1.
What is the InChIKey of N-acetyl-N'-phenylcarbamimidoyl bromide?
The InChIKey is CKQNDYAQJGQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-7(13)11-9(10)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,13).
What are the key properties of N-acetyl-N'-phenylcarbamimidoyl bromide?
N-acetyl-N'-phenylcarbamimidoyl bromide has a molecular weight of 241.09 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N'-phenylcarbamimidoyl bromide is sourced from PubChem (CID 137297946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).