N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride

C6H9ClN2 — CID 89140078

IUPACN'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride
SMILESC=C/C(C)=C\N=C(\N)Cl
InChIInChI=1S/C6H9ClN2/c1-3-5(2)4-9-6(7)8/h3-4H,1H2,2H3,(H2,8,9)/b5-4-
InChIKeyLVFVSALLAQITBR-PLNGDYQASA-N
MW144.60 g/mol
LogP1.63
Rot. Bonds2

About N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride

N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride (PubChem CID 89140078) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride
PubChem CID89140078
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC NameN'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride
SMILESC=C/C(C)=C\N=C(\N)Cl
InChIInChI=1S/C6H9ClN2/c1-3-5(2)4-9-6(7)8/h3-4H,1H2,2H3,(H2,8,9)/b5-4-
InChIKeyLVFVSALLAQITBR-PLNGDYQASA-N
XLogP1.63
TPSA38.38 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 ≤ 51.63
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'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride?
The IUPAC name of N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride (CID 89140078) is N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride?
The canonical SMILES for N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride is C=C/C(C)=C\N=C(\N)Cl.
What is the InChIKey of N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride?
The InChIKey is LVFVSALLAQITBR-PLNGDYQASA-N. The full InChI is InChI=1S/C6H9ClN2/c1-3-5(2)4-9-6(7)8/h3-4H,1H2,2H3,(H2,8,9)/b5-4-.
What are the key properties of N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride?
N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride has a molecular weight of 144.60 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-2-methylbuta-1,3-dienyl]carbamimidoyl chloride is sourced from PubChem (CID 89140078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).