2-isocyanatoethyl 2,2-dimethylpropanoate

C8H13NO3 — CID 90126682

IUPAC2-isocyanatoethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN=C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)7(11)12-5-4-9-6-10/h4-5H2,1-3H3
InChIKeyMHGXZOKOVMUZOG-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.91
Rot. Bonds3

About 2-isocyanatoethyl 2,2-dimethylpropanoate

2-isocyanatoethyl 2,2-dimethylpropanoate (PubChem CID 90126682) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-isocyanatoethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 2,2-dimethylpropanoate
PubChem CID90126682
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-isocyanatoethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN=C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)7(11)12-5-4-9-6-10/h4-5H2,1-3H3
InChIKeyMHGXZOKOVMUZOG-UHFFFAOYSA-N
XLogP0.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanatoethyl 2,2-dimethylpropanoate 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 2-isocyanatoethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-isocyanatoethyl 2,2-dimethylpropanoate (CID 90126682) is 2-isocyanatoethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-isocyanatoethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-isocyanatoethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl 2,2-dimethylpropanoate?
The InChIKey is MHGXZOKOVMUZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)7(11)12-5-4-9-6-10/h4-5H2,1-3H3.
What are the key properties of 2-isocyanatoethyl 2,2-dimethylpropanoate?
2-isocyanatoethyl 2,2-dimethylpropanoate has a molecular weight of 171.20 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90126682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).