N'-(cyanomethyl)-N'-methylpropanediamide

C6H9N3O2 — CID 89395698

IUPACN'-(cyanomethyl)-N'-methylpropanediamide
SMILESCN(CC#N)C(=O)CC(N)=O
InChIInChI=1S/C6H9N3O2/c1-9(3-2-7)6(11)4-5(8)10/h3-4H2,1H3,(H2,8,10)
InChIKeyCIPJACXPIGLPRZ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-1.16
Rot. Bonds3

About N'-(cyanomethyl)-N'-methylpropanediamide

N'-(cyanomethyl)-N'-methylpropanediamide (PubChem CID 89395698) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is N'-(cyanomethyl)-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N'-methylpropanediamide
PubChem CID89395698
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC NameN'-(cyanomethyl)-N'-methylpropanediamide
SMILESCN(CC#N)C(=O)CC(N)=O
InChIInChI=1S/C6H9N3O2/c1-9(3-2-7)6(11)4-5(8)10/h3-4H2,1H3,(H2,8,10)
InChIKeyCIPJACXPIGLPRZ-UHFFFAOYSA-N
XLogP-1.16
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N'-methylpropanediamide?
The IUPAC name of N'-(cyanomethyl)-N'-methylpropanediamide (CID 89395698) is N'-(cyanomethyl)-N'-methylpropanediamide.
What is the SMILES notation for N'-(cyanomethyl)-N'-methylpropanediamide?
The canonical SMILES for N'-(cyanomethyl)-N'-methylpropanediamide is CN(CC#N)C(=O)CC(N)=O.
What is the InChIKey of N'-(cyanomethyl)-N'-methylpropanediamide?
The InChIKey is CIPJACXPIGLPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-9(3-2-7)6(11)4-5(8)10/h3-4H2,1H3,(H2,8,10).
What are the key properties of N'-(cyanomethyl)-N'-methylpropanediamide?
N'-(cyanomethyl)-N'-methylpropanediamide has a molecular weight of 155.16 g/mol, XLogP of -1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N'-methylpropanediamide is sourced from PubChem (CID 89395698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).