methyl 3-isocyanato-2,2-dimethylpropanoate

C7H11NO3 — CID 54526298

IUPACmethyl 3-isocyanato-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN=C=O
InChIInChI=1S/C7H11NO3/c1-7(2,4-8-5-9)6(10)11-3/h4H2,1-3H3
InChIKeyYTIKGXNUVMSMLE-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.52
Rot. Bonds3

About methyl 3-isocyanato-2,2-dimethylpropanoate

methyl 3-isocyanato-2,2-dimethylpropanoate (PubChem CID 54526298) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 3-isocyanato-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-isocyanato-2,2-dimethylpropanoate
PubChem CID54526298
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 3-isocyanato-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN=C=O
InChIInChI=1S/C7H11NO3/c1-7(2,4-8-5-9)6(10)11-3/h4H2,1-3H3
InChIKeyYTIKGXNUVMSMLE-UHFFFAOYSA-N
XLogP0.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.52
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 methyl 3-isocyanato-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-isocyanato-2,2-dimethylpropanoate (CID 54526298) is methyl 3-isocyanato-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-isocyanato-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-isocyanato-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN=C=O.
What is the InChIKey of methyl 3-isocyanato-2,2-dimethylpropanoate?
The InChIKey is YTIKGXNUVMSMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2,4-8-5-9)6(10)11-3/h4H2,1-3H3.
What are the key properties of methyl 3-isocyanato-2,2-dimethylpropanoate?
methyl 3-isocyanato-2,2-dimethylpropanoate has a molecular weight of 157.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanato-2,2-dimethylpropanoate is sourced from PubChem (CID 54526298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).