ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate

C13H15NO2 — CID 54598171

IUPACethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
SMILESC=C/C=C\c1ccccc1NC(=O)OCC
InChIInChI=1S/C13H15NO2/c1-3-5-8-11-9-6-7-10-12(11)14-13(15)16-4-2/h3,5-10H,1,4H2,2H3,(H,14,15)/b8-5-
InChIKeyPEUNEDXARWBRLS-YVMONPNESA-N
MW217.27 g/mol
LogP3.45
Rot. Bonds4

About ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate

ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate (PubChem CID 54598171) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
PubChem CID54598171
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
SMILESC=C/C=C\c1ccccc1NC(=O)OCC
InChIInChI=1S/C13H15NO2/c1-3-5-8-11-9-6-7-10-12(11)14-13(15)16-4-2/h3,5-10H,1,4H2,2H3,(H,14,15)/b8-5-
InChIKeyPEUNEDXARWBRLS-YVMONPNESA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate (CID 54598171) is ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate is C=C/C=C\c1ccccc1NC(=O)OCC.
What is the InChIKey of ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate?
The InChIKey is PEUNEDXARWBRLS-YVMONPNESA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-5-8-11-9-6-7-10-12(11)14-13(15)16-4-2/h3,5-10H,1,4H2,2H3,(H,14,15)/b8-5-.
What are the key properties of ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate?
ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate has a molecular weight of 217.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate is sourced from PubChem (CID 54598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).