N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide

C8H12N2O3 — CID 130652686

IUPACN-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide
SMILESN#CCNC(=O)CC1OCCCO1
InChIInChI=1S/C8H12N2O3/c9-2-3-10-7(11)6-8-12-4-1-5-13-8/h8H,1,3-6H2,(H,10,11)
InChIKeyQBUCJCWVMCCVDE-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.22
Rot. Bonds3

About N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide

N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide (PubChem CID 130652686) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide
PubChem CID130652686
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC NameN-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide
SMILESN#CCNC(=O)CC1OCCCO1
InChIInChI=1S/C8H12N2O3/c9-2-3-10-7(11)6-8-12-4-1-5-13-8/h8H,1,3-6H2,(H,10,11)
InChIKeyQBUCJCWVMCCVDE-UHFFFAOYSA-N
XLogP-0.22
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide (CID 130652686) is N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide is N#CCNC(=O)CC1OCCCO1.
What is the InChIKey of N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide?
The InChIKey is QBUCJCWVMCCVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c9-2-3-10-7(11)6-8-12-4-1-5-13-8/h8H,1,3-6H2,(H,10,11).
What are the key properties of N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide?
N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide has a molecular weight of 184.19 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(1,3-dioxan-2-yl)acetamide is sourced from PubChem (CID 130652686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).