N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride

C7H12BrClN2 — CID 139310317

IUPACN-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride
SMILESCC/C(N/C(Cl)=N/C)=C(\C)Br
InChIInChI=1S/C7H12BrClN2/c1-4-6(5(2)8)11-7(9)10-3/h4H2,1-3H3,(H,10,11)/b6-5-
InChIKeyVFVINIRYIAJJJF-WAYWQWQTSA-N
MW239.54 g/mol
LogP2.84
Rot. Bonds2

About N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride

N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride (PubChem CID 139310317) has the molecular formula C7H12BrClN2 and a molecular weight of 239.54 g/mol. Its IUPAC name is N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride
PubChem CID139310317
Molecular FormulaC7H12BrClN2
Molecular Weight239.54 g/mol
Exact Mass237.99
IUPAC NameN-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride
SMILESCC/C(N/C(Cl)=N/C)=C(\C)Br
InChIInChI=1S/C7H12BrClN2/c1-4-6(5(2)8)11-7(9)10-3/h4H2,1-3H3,(H,10,11)/b6-5-
InChIKeyVFVINIRYIAJJJF-WAYWQWQTSA-N
XLogP2.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.54
LogP ≤ 52.84
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 N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride (CID 139310317) is N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride is CC/C(N/C(Cl)=N/C)=C(\C)Br.
What is the InChIKey of N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride?
The InChIKey is VFVINIRYIAJJJF-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H12BrClN2/c1-4-6(5(2)8)11-7(9)10-3/h4H2,1-3H3,(H,10,11)/b6-5-.
What are the key properties of N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride?
N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride has a molecular weight of 239.54 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 139310317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).