(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate

C15H13ClN2O3 — CID 71954033

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O3/c1-10(18)13(8-17)14(19)9-21-15(20)6-5-11-3-2-4-12(16)7-11/h2-7H,9,18H2,1H3
InChIKeyNARCPAJNOMYQOW-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.22
Rot. Bonds5

About (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate

(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 71954033) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate
PubChem CID71954033
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O3/c1-10(18)13(8-17)14(19)9-21-15(20)6-5-11-3-2-4-12(16)7-11/h2-7H,9,18H2,1H3
InChIKeyNARCPAJNOMYQOW-UHFFFAOYSA-N
XLogP2.22
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.22
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

[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286149
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787140
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512231
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787148
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617034
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate (CID 71954033) is (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate is CC(N)=C(C#N)C(=O)COC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is NARCPAJNOMYQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-10(18)13(8-17)14(19)9-21-15(20)6-5-11-3-2-4-12(16)7-11/h2-7H,9,18H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 304.73 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 71954033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).