N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide

C11H17N3O3 — CID 83028549

IUPACN-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide
SMILESCC1(C)CC(NC(=O)C(=O)NCC#N)CCO1
InChIInChI=1S/C11H17N3O3/c1-11(2)7-8(3-6-17-11)14-10(16)9(15)13-5-4-12/h8H,3,5-7H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyJHVAIAOKRFMYQV-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.30
Rot. Bonds2

About N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide

N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide (PubChem CID 83028549) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide
PubChem CID83028549
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC NameN-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide
SMILESCC1(C)CC(NC(=O)C(=O)NCC#N)CCO1
InChIInChI=1S/C11H17N3O3/c1-11(2)7-8(3-6-17-11)14-10(16)9(15)13-5-4-12/h8H,3,5-7H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyJHVAIAOKRFMYQV-UHFFFAOYSA-N
XLogP-0.30
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide (CID 83028549) is N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide is CC1(C)CC(NC(=O)C(=O)NCC#N)CCO1.
What is the InChIKey of N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide?
The InChIKey is JHVAIAOKRFMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2)7-8(3-6-17-11)14-10(16)9(15)13-5-4-12/h8H,3,5-7H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide?
N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide has a molecular weight of 239.27 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide is sourced from PubChem (CID 83028549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).