[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C14H13ClN2O3 — CID 8022261

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESN#CCCNC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H13ClN2O3/c15-12-5-2-1-4-11(12)6-7-14(19)20-10-13(18)17-9-3-8-16/h1-2,4-7H,3,9-10H2,(H,17,18)/b7-6+
InChIKeyZCSQZHFCIFZJPH-VOTSOKGWSA-N
MW292.72 g/mol
LogP1.93
Rot. Bonds6

About [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 8022261) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID8022261
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESN#CCCNC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H13ClN2O3/c15-12-5-2-1-4-11(12)6-7-14(19)20-10-13(18)17-9-3-8-16/h1-2,4-7H,3,9-10H2,(H,17,18)/b7-6+
InChIKeyZCSQZHFCIFZJPH-VOTSOKGWSA-N
XLogP1.93
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979865
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949448
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022268
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 8022261) is [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is N#CCCNC(=O)COC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is ZCSQZHFCIFZJPH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-12-5-2-1-4-11(12)6-7-14(19)20-10-13(18)17-9-3-8-16/h1-2,4-7H,3,9-10H2,(H,17,18)/b7-6+.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 292.72 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 8022261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).