ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate

C14H17NO2 — CID 121354128

IUPACethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C/c1ccccc1C
InChIInChI=1S/C14H17NO2/c1-4-17-14(16)13(10-15-3)9-12-8-6-5-7-11(12)2/h5-10H,4H2,1-3H3/b13-9+,15-10+
InChIKeyRPCUTLSZIPUCSR-XHWVFBAXSA-N
MW231.29 g/mol
LogP2.64
Rot. Bonds4

About ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate

ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 121354128) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate
PubChem CID121354128
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C/c1ccccc1C
InChIInChI=1S/C14H17NO2/c1-4-17-14(16)13(10-15-3)9-12-8-6-5-7-11(12)2/h5-10H,4H2,1-3H3/b13-9+,15-10+
InChIKeyRPCUTLSZIPUCSR-XHWVFBAXSA-N
XLogP2.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate (CID 121354128) is ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate is CCOC(=O)C(/C=N/C)=C/c1ccccc1C.
What is the InChIKey of ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is RPCUTLSZIPUCSR-XHWVFBAXSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-17-14(16)13(10-15-3)9-12-8-6-5-7-11(12)2/h5-10H,4H2,1-3H3/b13-9+,15-10+.
What are the key properties of ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate?
ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 231.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 121354128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).