ethyl prop-2-enoate;methylimino(oxo)methane

C7H11NO3 — CID 160786021

IUPACethyl prop-2-enoate;methylimino(oxo)methane
SMILESC=CC(=O)OCC.CN=C=O
InChIInChI=1S/C5H8O2.C2H3NO/c1-3-5(6)7-4-2;1-3-2-4/h3H,1,4H2,2H3;1H3
InChIKeySBFHBNJLIQIMFM-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.69
Rot. Bonds2

About ethyl prop-2-enoate;methylimino(oxo)methane

ethyl prop-2-enoate;methylimino(oxo)methane (PubChem CID 160786021) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl prop-2-enoate;methylimino(oxo)methane.

Molecular Properties

Compound Nameethyl prop-2-enoate;methylimino(oxo)methane
PubChem CID160786021
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethyl prop-2-enoate;methylimino(oxo)methane
SMILESC=CC(=O)OCC.CN=C=O
InChIInChI=1S/C5H8O2.C2H3NO/c1-3-5(6)7-4-2;1-3-2-4/h3H,1,4H2,2H3;1H3
InChIKeySBFHBNJLIQIMFM-UHFFFAOYSA-N
XLogP0.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.69
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

ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
ethyl (E)-3-isocyanatoprop-2-enoate
CID 87602389

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;methylimino(oxo)methane?
The IUPAC name of ethyl prop-2-enoate;methylimino(oxo)methane (CID 160786021) is ethyl prop-2-enoate;methylimino(oxo)methane.
What is the SMILES notation for ethyl prop-2-enoate;methylimino(oxo)methane?
The canonical SMILES for ethyl prop-2-enoate;methylimino(oxo)methane is C=CC(=O)OCC.CN=C=O.
What is the InChIKey of ethyl prop-2-enoate;methylimino(oxo)methane?
The InChIKey is SBFHBNJLIQIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H3NO/c1-3-5(6)7-4-2;1-3-2-4/h3H,1,4H2,2H3;1H3.
What are the key properties of ethyl prop-2-enoate;methylimino(oxo)methane?
ethyl prop-2-enoate;methylimino(oxo)methane has a molecular weight of 157.17 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;methylimino(oxo)methane is sourced from PubChem (CID 160786021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).