N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride

C9H13ClN4 — CID 123355335

IUPACN-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
SMILES[H]/N=C(C)/N=C\C(=C)C(=C)N/C(Cl)=N/C
InChIInChI=1S/C9H13ClN4/c1-6(5-13-8(3)11)7(2)14-9(10)12-4/h5,11H,1-2H2,3-4H3,(H,12,14)/b11-8+,13-5+
InChIKeyHLYZYGJAIVMTFB-NUKHJWNISA-N
MW212.68 g/mol
LogP1.94
Rot. Bonds3

About N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride

N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride (PubChem CID 123355335) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
PubChem CID123355335
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC NameN-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
SMILES[H]/N=C(C)/N=C\C(=C)C(=C)N/C(Cl)=N/C
InChIInChI=1S/C9H13ClN4/c1-6(5-13-8(3)11)7(2)14-9(10)12-4/h5,11H,1-2H2,3-4H3,(H,12,14)/b11-8+,13-5+
InChIKeyHLYZYGJAIVMTFB-NUKHJWNISA-N
XLogP1.94
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
CID 156800572
N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 144829310
N-methanimidoyl-N'-methylcarbamimidoyl chloride
CID 176535769
(Z)-3-methyl-4-prop-1-en-2-yliminobut-2-enimidoyl chloride
CID 155317184
1-chloro-1-methoxyethene
CID 20553412
3-methyl-2-methylidene-N-prop-1-en-2-ylbut-3-en-1-imine
CID 143965709
(N-ethanimidoyl-C-methylcarbonimidoyl)azanide
CID 102169739
N-pentylideneethanimidamide
CID 153377709
N-[(Z)-2-bromopent-2-en-3-yl]-N'-methylcarbamimidoyl chloride
CID 139310317
N-(N'-methylcarbamimidoyl)ethanimidamide
CID 176526831
(Z)-2-methylidenepent-3-enimidoyl chloride
CID 122550265
N-[(E)-3-(2-ethenylphenyl)prop-2-enylidene]ethanimidamide
CID 118642069

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride (CID 123355335) is N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride is [H]/N=C(C)/N=C\C(=C)C(=C)N/C(Cl)=N/C.
What is the InChIKey of N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The InChIKey is HLYZYGJAIVMTFB-NUKHJWNISA-N. The full InChI is InChI=1S/C9H13ClN4/c1-6(5-13-8(3)11)7(2)14-9(10)12-4/h5,11H,1-2H2,3-4H3,(H,12,14)/b11-8+,13-5+.
What are the key properties of N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride has a molecular weight of 212.68 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethanimidoyliminomethyl)buta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 123355335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).