N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride

C6H11ClN2 — CID 146615394

IUPACN'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride
SMILESCC(C)=C(C)/N=C(/N)Cl
InChIInChI=1S/C6H11ClN2/c1-4(2)5(3)9-6(7)8/h1-3H3,(H2,8,9)
InChIKeyNBIYKDRTQMROLB-UHFFFAOYSA-N
MW146.62 g/mol
LogP1.85
Rot. Bonds1

About N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride

N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride (PubChem CID 146615394) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride.

Molecular Properties

Compound NameN'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride
PubChem CID146615394
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC NameN'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride
SMILESCC(C)=C(C)/N=C(/N)Cl
InChIInChI=1S/C6H11ClN2/c1-4(2)5(3)9-6(7)8/h1-3H3,(H2,8,9)
InChIKeyNBIYKDRTQMROLB-UHFFFAOYSA-N
XLogP1.85
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.85
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride?
The IUPAC name of N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride (CID 146615394) is N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride.
What is the SMILES notation for N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride?
The canonical SMILES for N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride is CC(C)=C(C)/N=C(/N)Cl.
What is the InChIKey of N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride?
The InChIKey is NBIYKDRTQMROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2/c1-4(2)5(3)9-6(7)8/h1-3H3,(H2,8,9).
What are the key properties of N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride?
N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride has a molecular weight of 146.62 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbut-2-en-2-yl)carbamimidoyl chloride is sourced from PubChem (CID 146615394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).