N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride

C5H6Cl2N2 — CID 173296957

IUPACN'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride
SMILESC=C/C=C(/Cl)N=C(N)Cl
InChIInChI=1S/C5H6Cl2N2/c1-2-3-4(6)9-5(7)8/h2-3H,1H2,(H2,8,9)/b4-3-
InChIKeyXDZUDMFUGAIAQS-ARJAWSKDSA-N
MW165.02 g/mol
LogP1.81
Rot. Bonds2

About N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride

N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride (PubChem CID 173296957) has the molecular formula C5H6Cl2N2 and a molecular weight of 165.02 g/mol. Its IUPAC name is N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride
PubChem CID173296957
Molecular FormulaC5H6Cl2N2
Molecular Weight165.02 g/mol
Exact Mass163.99
IUPAC NameN'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride
SMILESC=C/C=C(/Cl)N=C(N)Cl
InChIInChI=1S/C5H6Cl2N2/c1-2-3-4(6)9-5(7)8/h2-3H,1H2,(H2,8,9)/b4-3-
InChIKeyXDZUDMFUGAIAQS-ARJAWSKDSA-N
XLogP1.81
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 51.81
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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Related Compounds

(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437
(1Z)-1-phosphanylbuta-1,3-dien-1-amine
CID 100934666
N-[amino(chloro)methylidene]carbamoyl chloride
CID 154045247
(1Z)-1-chloro-1-iodobuta-1,3-diene
CID 87933089
(1Z)-1-(methylidene-λ3-iodanyl)buta-1,3-dien-1-amine
CID 163793898
(2Z)-2-aminopenta-2,4-dienamide
CID 88558803
N-[amino(chloro)methylidene]-N'-iodocarbamimidoyl chloride
CID 173476751
(2E)-penta-2,4-dien-2-amine;propane
CID 143277472
3-chloro-2-fluorohexa-1,3,5-triene
CID 123589039
1-chloro-1-methylselanylbuta-1,3-diene
CID 71382576
ethane;(2Z)-2-(methylideneamino)penta-2,4-dienamide
CID 144623229
[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
CID 142981168

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride?
The IUPAC name of N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride (CID 173296957) is N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride?
The canonical SMILES for N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride is C=C/C=C(/Cl)N=C(N)Cl.
What is the InChIKey of N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride?
The InChIKey is XDZUDMFUGAIAQS-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H6Cl2N2/c1-2-3-4(6)9-5(7)8/h2-3H,1H2,(H2,8,9)/b4-3-.
What are the key properties of N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride?
N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride has a molecular weight of 165.02 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride is sourced from PubChem (CID 173296957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).