N-methanimidoyl-N'-methylcarbamimidoyl chloride

C3H6ClN3 — CID 176535769

IUPACN-methanimidoyl-N'-methylcarbamimidoyl chloride
SMILES[H]/N=C/N/C(Cl)=N/C
InChIInChI=1S/C3H6ClN3/c1-6-3(4)7-2-5/h2H,1H3,(H2,5,6,7)
InChIKeyVAVBNIBMGGSCND-UHFFFAOYSA-N
MW119.55 g/mol
LogP0.41
Rot. Bonds1

About N-methanimidoyl-N'-methylcarbamimidoyl chloride

N-methanimidoyl-N'-methylcarbamimidoyl chloride (PubChem CID 176535769) has the molecular formula C3H6ClN3 and a molecular weight of 119.55 g/mol. Its IUPAC name is N-methanimidoyl-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-methanimidoyl-N'-methylcarbamimidoyl chloride
PubChem CID176535769
Molecular FormulaC3H6ClN3
Molecular Weight119.55 g/mol
Exact Mass119.03
IUPAC NameN-methanimidoyl-N'-methylcarbamimidoyl chloride
SMILES[H]/N=C/N/C(Cl)=N/C
InChIInChI=1S/C3H6ClN3/c1-6-3(4)7-2-5/h2H,1H3,(H2,5,6,7)
InChIKeyVAVBNIBMGGSCND-UHFFFAOYSA-N
XLogP0.41
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.55
LogP ≤ 50.41
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'}

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Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-methanimidoyl-N'-methylcarbamimidoyl chloride (CID 176535769) is N-methanimidoyl-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-methanimidoyl-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-methanimidoyl-N'-methylcarbamimidoyl chloride is [H]/N=C/N/C(Cl)=N/C.
What is the InChIKey of N-methanimidoyl-N'-methylcarbamimidoyl chloride?
The InChIKey is VAVBNIBMGGSCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClN3/c1-6-3(4)7-2-5/h2H,1H3,(H2,5,6,7).
What are the key properties of N-methanimidoyl-N'-methylcarbamimidoyl chloride?
N-methanimidoyl-N'-methylcarbamimidoyl chloride has a molecular weight of 119.55 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 176535769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).