propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate

C14H16N2O2 — CID 134120999

IUPACpropyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
SMILESCCCOC(=O)/C(C#N)=C/N(C)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-3-9-18-14(17)12(10-15)11-16(2)13-7-5-4-6-8-13/h4-8,11H,3,9H2,1-2H3/b12-11+
InChIKeyTXOVJXJZMUCXBW-VAWYXSNFSA-N
MW244.29 g/mol
LogP2.48
Rot. Bonds5

About propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate

propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate (PubChem CID 134120999) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
PubChem CID134120999
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namepropyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
SMILESCCCOC(=O)/C(C#N)=C/N(C)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-3-9-18-14(17)12(10-15)11-16(2)13-7-5-4-6-8-13/h4-8,11H,3,9H2,1-2H3/b12-11+
InChIKeyTXOVJXJZMUCXBW-VAWYXSNFSA-N
XLogP2.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate?
The IUPAC name of propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate (CID 134120999) is propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate.
What is the SMILES notation for propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate?
The canonical SMILES for propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate is CCCOC(=O)/C(C#N)=C/N(C)c1ccccc1.
What is the InChIKey of propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate?
The InChIKey is TXOVJXJZMUCXBW-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-9-18-14(17)12(10-15)11-16(2)13-7-5-4-6-8-13/h4-8,11H,3,9H2,1-2H3/b12-11+.
What are the key properties of propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate?
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate is sourced from PubChem (CID 134120999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).