N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride

C6H7Cl3N2 — CID 89352322

IUPACN'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride
SMILESC=C(Cl)/C(Cl)=C(C)\N=C(\N)Cl
InChIInChI=1S/C6H7Cl3N2/c1-3(7)5(8)4(2)11-6(9)10/h1H2,2H3,(H2,10,11)/b5-4+
InChIKeyHNNHLMYELPYOOT-SNAWJCMRSA-N
MW213.49 g/mol
LogP2.76
Rot. Bonds2

About N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride

N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride (PubChem CID 89352322) has the molecular formula C6H7Cl3N2 and a molecular weight of 213.49 g/mol. Its IUPAC name is N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride
PubChem CID89352322
Molecular FormulaC6H7Cl3N2
Molecular Weight213.49 g/mol
Exact Mass211.97
IUPAC NameN'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride
SMILESC=C(Cl)/C(Cl)=C(C)\N=C(\N)Cl
InChIInChI=1S/C6H7Cl3N2/c1-3(7)5(8)4(2)11-6(9)10/h1H2,2H3,(H2,10,11)/b5-4+
InChIKeyHNNHLMYELPYOOT-SNAWJCMRSA-N
XLogP2.76
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.49
LogP ≤ 52.76
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'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride?
The IUPAC name of N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride (CID 89352322) is N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride?
The canonical SMILES for N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride is C=C(Cl)/C(Cl)=C(C)\N=C(\N)Cl.
What is the InChIKey of N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride?
The InChIKey is HNNHLMYELPYOOT-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H7Cl3N2/c1-3(7)5(8)4(2)11-6(9)10/h1H2,2H3,(H2,10,11)/b5-4+.
What are the key properties of N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride?
N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride has a molecular weight of 213.49 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-3,4-dichloropenta-2,4-dien-2-yl]carbamimidoyl chloride is sourced from PubChem (CID 89352322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).