N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide

C9H14N2O3 — CID 59099074

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C9H14N2O3/c1-9(2)13-6-7(14-9)4-11-8(12)5-10-3/h7H,4-6H2,1-2H3,(H,11,12)
InChIKeyOKDONPCSRGJWGG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.17
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide (PubChem CID 59099074) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide
PubChem CID59099074
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C9H14N2O3/c1-9(2)13-6-7(14-9)4-11-8(12)5-10-3/h7H,4-6H2,1-2H3,(H,11,12)
InChIKeyOKDONPCSRGJWGG-UHFFFAOYSA-N
XLogP0.17
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide (CID 59099074) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCC1COC(C)(C)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide?
The InChIKey is OKDONPCSRGJWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2)13-6-7(14-9)4-11-8(12)5-10-3/h7H,4-6H2,1-2H3,(H,11,12).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide has a molecular weight of 198.22 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-isocyanoacetamide is sourced from PubChem (CID 59099074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).