methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile

C10H14N2O3 — CID 159336201

IUPACmethyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OC.C=CC(N)=O
InChIInChI=1S/C4H6O2.C3H5NO.C3H3N/c1-3-4(5)6-2;1-2-3(4)5;1-2-3-4/h3H,1H2,2H3;2H,1H2,(H2,4,5);2H,1H2
InChIKeyLFOJZJZXZDRKTC-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.70
Rot. Bonds2

About methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile

methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile (PubChem CID 159336201) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile.

Molecular Properties

Compound Namemethyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
PubChem CID159336201
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OC.C=CC(N)=O
InChIInChI=1S/C4H6O2.C3H5NO.C3H3N/c1-3-4(5)6-2;1-2-3(4)5;1-2-3-4/h3H,1H2,2H3;2H,1H2,(H2,4,5);2H,1H2
InChIKeyLFOJZJZXZDRKTC-UHFFFAOYSA-N
XLogP0.70
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
acetonitrile;methyl prop-2-enoate
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CID 174834920
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
bis(methyl prop-2-enoate);propane
CID 160610529
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CID 174578648
methanamine;prop-2-enamide;hydrate
CID 174696935
methyl prop-2-enoate;prop-2-enamide;styrene
CID 160521380
1-cyanoethyl prop-2-enoate;methyl prop-2-enoate
CID 174839170
prop-2-enamide;ruthenium
CID 90254548

Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile?
The IUPAC name of methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile (CID 159336201) is methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile.
What is the SMILES notation for methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile?
The canonical SMILES for methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile is C=CC#N.C=CC(=O)OC.C=CC(N)=O.
What is the InChIKey of methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile?
The InChIKey is LFOJZJZXZDRKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H5NO.C3H3N/c1-3-4(5)6-2;1-2-3(4)5;1-2-3-4/h3H,1H2,2H3;2H,1H2,(H2,4,5);2H,1H2.
What are the key properties of methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile?
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile has a molecular weight of 210.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile is sourced from PubChem (CID 159336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).