N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride

C6H9ClN2 — CID 155224440

IUPACN-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride
SMILESC=CC(=C)N/C(Cl)=N/C
InChIInChI=1S/C6H9ClN2/c1-4-5(2)9-6(7)8-3/h4H,1-2H2,3H3,(H,8,9)
InChIKeyIJBWJRBXZPQPNK-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.50
Rot. Bonds2

About N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride

N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride (PubChem CID 155224440) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride
PubChem CID155224440
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC NameN-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride
SMILESC=CC(=C)N/C(Cl)=N/C
InChIInChI=1S/C6H9ClN2/c1-4-5(2)9-6(7)8-3/h4H,1-2H2,3H3,(H,8,9)
InChIKeyIJBWJRBXZPQPNK-UHFFFAOYSA-N
XLogP1.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride (CID 155224440) is N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride is C=CC(=C)N/C(Cl)=N/C.
What is the InChIKey of N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride?
The InChIKey is IJBWJRBXZPQPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-4-5(2)9-6(7)8-3/h4H,1-2H2,3H3,(H,8,9).
What are the key properties of N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride?
N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride has a molecular weight of 144.60 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 155224440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).