ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate

C15H16N2O3 — CID 102425098

IUPACethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C/c1cc(C)ccc1C
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)17-14(18)13(9-16)8-12-7-10(2)5-6-11(12)3/h5-8H,4H2,1-3H3,(H,17,18,19)/b13-8+
InChIKeyFHMIGEQUJFDRDA-MDWZMJQESA-N
MW272.30 g/mol
LogP2.48
Rot. Bonds3

About ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate

ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate (PubChem CID 102425098) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
PubChem CID102425098
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C/c1cc(C)ccc1C
InChIInChI=1S/C15H16N2O3/c1-4-20-15(19)17-14(18)13(9-16)8-12-7-10(2)5-6-11(12)3/h5-8H,4H2,1-3H3,(H,17,18,19)/b13-8+
InChIKeyFHMIGEQUJFDRDA-MDWZMJQESA-N
XLogP2.48
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
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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Related Compounds

ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 112979568
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate (CID 102425098) is ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C/c1cc(C)ccc1C.
What is the InChIKey of ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate?
The InChIKey is FHMIGEQUJFDRDA-MDWZMJQESA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-20-15(19)17-14(18)13(9-16)8-12-7-10(2)5-6-11(12)3/h5-8H,4H2,1-3H3,(H,17,18,19)/b13-8+.
What are the key properties of ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate?
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate has a molecular weight of 272.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 102425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).