ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate

C13H12N2O2 — CID 134881235

IUPACethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate
SMILESCCOC(=O)/N=C(C#N)\C=C\c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)15-12(10-14)9-8-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b9-8+,15-12+
InChIKeyOKWACBKMAWKONL-BRBUPDJYSA-N
MW228.25 g/mol
LogP2.82
Rot. Bonds3

About ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate

ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate (PubChem CID 134881235) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate
PubChem CID134881235
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate
SMILESCCOC(=O)/N=C(C#N)\C=C\c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)15-12(10-14)9-8-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b9-8+,15-12+
InChIKeyOKWACBKMAWKONL-BRBUPDJYSA-N
XLogP2.82
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate?
The IUPAC name of ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate (CID 134881235) is ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate.
What is the SMILES notation for ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate?
The canonical SMILES for ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate is CCOC(=O)/N=C(C#N)\C=C\c1ccccc1.
What is the InChIKey of ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate?
The InChIKey is OKWACBKMAWKONL-BRBUPDJYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)15-12(10-14)9-8-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b9-8+,15-12+.
What are the key properties of ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate?
ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate has a molecular weight of 228.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate is sourced from PubChem (CID 134881235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).