ethyl 2-methylprop-2-enoate;isocyanatoethane

C9H15NO3 — CID 158793197

IUPACethyl 2-methylprop-2-enoate;isocyanatoethane
SMILESC=C(C)C(=O)OCC.CCN=C=O
InChIInChI=1S/C6H10O2.C3H5NO/c1-4-8-6(7)5(2)3;1-2-4-3-5/h2,4H2,1,3H3;2H2,1H3
InChIKeyISNPVJFBSZIRMB-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.47
Rot. Bonds3

About ethyl 2-methylprop-2-enoate;isocyanatoethane

ethyl 2-methylprop-2-enoate;isocyanatoethane (PubChem CID 158793197) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;isocyanatoethane.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;isocyanatoethane
PubChem CID158793197
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-methylprop-2-enoate;isocyanatoethane
SMILESC=C(C)C(=O)OCC.CCN=C=O
InChIInChI=1S/C6H10O2.C3H5NO/c1-4-8-6(7)5(2)3;1-2-4-3-5/h2,4H2,1,3H3;2H2,1H3
InChIKeyISNPVJFBSZIRMB-UHFFFAOYSA-N
XLogP1.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.47
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
CID 156565147
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;isocyanatoethane?
The IUPAC name of ethyl 2-methylprop-2-enoate;isocyanatoethane (CID 158793197) is ethyl 2-methylprop-2-enoate;isocyanatoethane.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;isocyanatoethane?
The canonical SMILES for ethyl 2-methylprop-2-enoate;isocyanatoethane is C=C(C)C(=O)OCC.CCN=C=O.
What is the InChIKey of ethyl 2-methylprop-2-enoate;isocyanatoethane?
The InChIKey is ISNPVJFBSZIRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H5NO/c1-4-8-6(7)5(2)3;1-2-4-3-5/h2,4H2,1,3H3;2H2,1H3.
What are the key properties of ethyl 2-methylprop-2-enoate;isocyanatoethane?
ethyl 2-methylprop-2-enoate;isocyanatoethane has a molecular weight of 185.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;isocyanatoethane is sourced from PubChem (CID 158793197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).