ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate

C14H14N2O4 — CID 3903053

IUPACethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=Cc1ccc(OC)cc1
InChIInChI=1S/C14H14N2O4/c1-3-20-14(18)16-13(17)11(9-15)8-10-4-6-12(19-2)7-5-10/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyLKOZTPDPKOXFIE-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.87
Rot. Bonds4

About ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate

ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate (PubChem CID 3903053) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
PubChem CID3903053
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=Cc1ccc(OC)cc1
InChIInChI=1S/C14H14N2O4/c1-3-20-14(18)16-13(17)11(9-15)8-10-4-6-12(19-2)7-5-10/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyLKOZTPDPKOXFIE-UHFFFAOYSA-N
XLogP1.87
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 15257743
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate (CID 3903053) is ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=Cc1ccc(OC)cc1.
What is the InChIKey of ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate?
The InChIKey is LKOZTPDPKOXFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(18)16-13(17)11(9-15)8-10-4-6-12(19-2)7-5-10/h4-8H,3H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate?
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate has a molecular weight of 274.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 3903053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).