ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate

C11H15NO5 — CID 175563767

IUPACethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
SMILESC=CC(=O)OCC.C=CC(=O)OCCN=C=O
InChIInChI=1S/C6H7NO3.C5H8O2/c1-2-6(9)10-4-3-7-5-8;1-3-5(6)7-4-2/h2H,1,3-4H2;3H,1,4H2,2H3
InChIKeyNNGGOFVIXWTKNM-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.79
Rot. Bonds6

About ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate

ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate (PubChem CID 175563767) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
PubChem CID175563767
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Nameethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
SMILESC=CC(=O)OCC.C=CC(=O)OCCN=C=O
InChIInChI=1S/C6H7NO3.C5H8O2/c1-2-6(9)10-4-3-7-5-8;1-3-5(6)7-4-2/h2H,1,3-4H2;3H,1,4H2,2H3
InChIKeyNNGGOFVIXWTKNM-UHFFFAOYSA-N
XLogP0.79
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
CID 174752395
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;sulfane
CID 157093783
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
ethene;ethyl prop-2-enoate;urea
CID 22098038
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
2-isocyanatoethyl acetate
CID 13135080

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate?
The IUPAC name of ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate (CID 175563767) is ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate.
What is the SMILES notation for ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate?
The canonical SMILES for ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate is C=CC(=O)OCC.C=CC(=O)OCCN=C=O.
What is the InChIKey of ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate?
The InChIKey is NNGGOFVIXWTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3.C5H8O2/c1-2-6(9)10-4-3-7-5-8;1-3-5(6)7-4-2/h2H,1,3-4H2;3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate?
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate has a molecular weight of 241.24 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate is sourced from PubChem (CID 175563767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).