N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride

C8H13ClN2 — CID 123219620

IUPACN'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride
SMILESC=C(CC)C(=C)N/C(Cl)=N/C
InChIInChI=1S/C8H13ClN2/c1-5-6(2)7(3)11-8(9)10-4/h2-3,5H2,1,4H3,(H,10,11)
InChIKeyUQYMURDHJSEZME-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.28
Rot. Bonds3

About N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride

N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride (PubChem CID 123219620) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride.

Molecular Properties

Compound NameN'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride
PubChem CID123219620
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC NameN'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride
SMILESC=C(CC)C(=C)N/C(Cl)=N/C
InChIInChI=1S/C8H13ClN2/c1-5-6(2)7(3)11-8(9)10-4/h2-3,5H2,1,4H3,(H,10,11)
InChIKeyUQYMURDHJSEZME-UHFFFAOYSA-N
XLogP2.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.28
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

N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 144829310
ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 144829309
2-Methyl-1-(3-methylbuta-1,3-dien-2-yl)guanidine
CID 154649252
N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
CID 156490862
ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
CID 156800572
N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride
CID 168899667

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride?
The IUPAC name of N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride (CID 123219620) is N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride.
What is the SMILES notation for N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride?
The canonical SMILES for N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride is C=C(CC)C(=C)N/C(Cl)=N/C.
What is the InChIKey of N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride?
The InChIKey is UQYMURDHJSEZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-5-6(2)7(3)11-8(9)10-4/h2-3,5H2,1,4H3,(H,10,11).
What are the key properties of N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride?
N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride has a molecular weight of 172.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride is sourced from PubChem (CID 123219620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).