(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide

C12H10N2O2 — CID 173273963

IUPAC(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide
SMILESN#CN(CC=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10N2O2/c13-10-14(8-9-15)12(16)7-6-11-4-2-1-3-5-11/h1-7,9H,8H2/b7-6+
InChIKeyNTTUKBIMKAAZFJ-VOTSOKGWSA-N
MW214.22 g/mol
LogP1.21
Rot. Bonds4

About (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide

(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide (PubChem CID 173273963) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide
PubChem CID173273963
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide
SMILESN#CN(CC=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10N2O2/c13-10-14(8-9-15)12(16)7-6-11-4-2-1-3-5-11/h1-7,9H,8H2/b7-6+
InChIKeyNTTUKBIMKAAZFJ-VOTSOKGWSA-N
XLogP1.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[methoxy(methyl)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54344523
(E)-N-acetyl-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273810
(E)-N-(dimethylcarbamoyl)-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273669
N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54396377
(E)-N-[bis(1-hydroxyethyl)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273336
N-(2-oxoethyl)-N-[(E)-3-phenylprop-2-enoyl]pyrrolidine-1-carboxamide
CID 173273840
N-[ethyl(hydroxy)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54222824
(E)-N-(2-oxoethyl)-3-phenyl-N-(phenylcarbamoyl)prop-2-enamide
CID 173273877
N,N-dihydroxy-3-phenylprop-2-enamide
CID 141104282
N-benzyl-N-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 87588603
(E)-N-(ethylcarbamoyl)-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273799
(E)-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylprop-2-enamide
CID 60587560

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide (CID 173273963) is (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide is N#CN(CC=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide?
The InChIKey is NTTUKBIMKAAZFJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-10-14(8-9-15)12(16)7-6-11-4-2-1-3-5-11/h1-7,9H,8H2/b7-6+.
What are the key properties of (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide?
(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide has a molecular weight of 214.22 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 173273963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).