2-methylpropyl 2-isocyanato-2-methylbutanoate

C10H17NO3 — CID 22163521

IUPAC2-methylpropyl 2-isocyanato-2-methylbutanoate
SMILESCCC(C)(N=C=O)C(=O)OCC(C)C
InChIInChI=1S/C10H17NO3/c1-5-10(4,11-7-12)9(13)14-6-8(2)3/h8H,5-6H2,1-4H3
InChIKeyJFMAYNQMHPFFLQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.69
Rot. Bonds5

About 2-methylpropyl 2-isocyanato-2-methylbutanoate

2-methylpropyl 2-isocyanato-2-methylbutanoate (PubChem CID 22163521) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-methylpropyl 2-isocyanato-2-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-isocyanato-2-methylbutanoate
PubChem CID22163521
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-methylpropyl 2-isocyanato-2-methylbutanoate
SMILESCCC(C)(N=C=O)C(=O)OCC(C)C
InChIInChI=1S/C10H17NO3/c1-5-10(4,11-7-12)9(13)14-6-8(2)3/h8H,5-6H2,1-4H3
InChIKeyJFMAYNQMHPFFLQ-UHFFFAOYSA-N
XLogP1.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-isocyanato-2-methylbutanoate?
The IUPAC name of 2-methylpropyl 2-isocyanato-2-methylbutanoate (CID 22163521) is 2-methylpropyl 2-isocyanato-2-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-isocyanato-2-methylbutanoate?
The canonical SMILES for 2-methylpropyl 2-isocyanato-2-methylbutanoate is CCC(C)(N=C=O)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-isocyanato-2-methylbutanoate?
The InChIKey is JFMAYNQMHPFFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-10(4,11-7-12)9(13)14-6-8(2)3/h8H,5-6H2,1-4H3.
What are the key properties of 2-methylpropyl 2-isocyanato-2-methylbutanoate?
2-methylpropyl 2-isocyanato-2-methylbutanoate has a molecular weight of 199.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-isocyanato-2-methylbutanoate is sourced from PubChem (CID 22163521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).