ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid

C11H17NO5 — CID 156565147

IUPACethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC.N=C=O
InChIInChI=1S/C6H10O2.C4H6O2.CHNO/c1-4-8-6(7)5(2)3;1-3(2)4(5)6;2-1-3/h2,4H2,1,3H3;1H2,2H3,(H,5,6);2H
InChIKeyHAMIYKMVIDAVSD-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid

ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid (PubChem CID 156565147) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
PubChem CID156565147
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC.N=C=O
InChIInChI=1S/C6H10O2.C4H6O2.CHNO/c1-4-8-6(7)5(2)3;1-3(2)4(5)6;2-1-3/h2,4H2,1,3H3;1H2,2H3,(H,5,6);2H
InChIKeyHAMIYKMVIDAVSD-UHFFFAOYSA-N
XLogP1.67
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid
CID 172803664
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid?
The IUPAC name of ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid (CID 156565147) is ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid?
The canonical SMILES for ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCC.N=C=O.
What is the InChIKey of ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid?
The InChIKey is HAMIYKMVIDAVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H6O2.CHNO/c1-4-8-6(7)5(2)3;1-3(2)4(5)6;2-1-3/h2,4H2,1,3H3;1H2,2H3,(H,5,6);2H.
What are the key properties of ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid?
ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 156565147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).