2-methylpropyl 2-isocyanopropanoate

C8H13NO2 — CID 22172781

IUPAC2-methylpropyl 2-isocyanopropanoate
SMILES[C-]#[N+]C(C)C(=O)OCC(C)C
InChIInChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)9-4/h6-7H,5H2,1-3H3
InChIKeyILLGLZPVRZTYAJ-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds3

About 2-methylpropyl 2-isocyanopropanoate

2-methylpropyl 2-isocyanopropanoate (PubChem CID 22172781) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-methylpropyl 2-isocyanopropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-isocyanopropanoate
PubChem CID22172781
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-methylpropyl 2-isocyanopropanoate
SMILES[C-]#[N+]C(C)C(=O)OCC(C)C
InChIInChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)9-4/h6-7H,5H2,1-3H3
InChIKeyILLGLZPVRZTYAJ-UHFFFAOYSA-N
XLogP1.49
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-isocyanopropanoate 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-methylpropyl 2-isocyanopropanoate?
The IUPAC name of 2-methylpropyl 2-isocyanopropanoate (CID 22172781) is 2-methylpropyl 2-isocyanopropanoate.
What is the SMILES notation for 2-methylpropyl 2-isocyanopropanoate?
The canonical SMILES for 2-methylpropyl 2-isocyanopropanoate is [C-]#[N+]C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-isocyanopropanoate?
The InChIKey is ILLGLZPVRZTYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)9-4/h6-7H,5H2,1-3H3.
What are the key properties of 2-methylpropyl 2-isocyanopropanoate?
2-methylpropyl 2-isocyanopropanoate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-isocyanopropanoate is sourced from PubChem (CID 22172781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).