methyl 3-isocyanato-2-methylpropanoate

C6H9NO3 — CID 13063727

IUPACmethyl 3-isocyanato-2-methylpropanoate
SMILESCOC(=O)C(C)CN=C=O
InChIInChI=1S/C6H9NO3/c1-5(3-7-4-8)6(9)10-2/h5H,3H2,1-2H3
InChIKeyWKNXJYHXMRRPRQ-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.13
Rot. Bonds3

About methyl 3-isocyanato-2-methylpropanoate

methyl 3-isocyanato-2-methylpropanoate (PubChem CID 13063727) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl 3-isocyanato-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-isocyanato-2-methylpropanoate
PubChem CID13063727
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl 3-isocyanato-2-methylpropanoate
SMILESCOC(=O)C(C)CN=C=O
InChIInChI=1S/C6H9NO3/c1-5(3-7-4-8)6(9)10-2/h5H,3H2,1-2H3
InChIKeyWKNXJYHXMRRPRQ-UHFFFAOYSA-N
XLogP0.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.13
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-methylpropanoate?
The IUPAC name of methyl 3-isocyanato-2-methylpropanoate (CID 13063727) is methyl 3-isocyanato-2-methylpropanoate.
What is the SMILES notation for methyl 3-isocyanato-2-methylpropanoate?
The canonical SMILES for methyl 3-isocyanato-2-methylpropanoate is COC(=O)C(C)CN=C=O.
What is the InChIKey of methyl 3-isocyanato-2-methylpropanoate?
The InChIKey is WKNXJYHXMRRPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-5(3-7-4-8)6(9)10-2/h5H,3H2,1-2H3.
What are the key properties of methyl 3-isocyanato-2-methylpropanoate?
methyl 3-isocyanato-2-methylpropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.13, 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-methylpropanoate is sourced from PubChem (CID 13063727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).