methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate

C14H14ClN3O3 — CID 108836093

IUPACmethyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-21-13(19)9-17-7-11(6-16)14(20)18-8-10-4-2-3-5-12(10)15/h2-5,7,17H,8-9H2,1H3,(H,18,20)/b11-7-
InChIKeyJLWKMGGWNYRKIR-XFFZJAGNSA-N
MW307.74 g/mol
LogP1.13
Rot. Bonds6

About methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate

methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108836093) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
PubChem CID108836093
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-21-13(19)9-17-7-11(6-16)14(20)18-8-10-4-2-3-5-12(10)15/h2-5,7,17H,8-9H2,1H3,(H,18,20)/b11-7-
InChIKeyJLWKMGGWNYRKIR-XFFZJAGNSA-N
XLogP1.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.13
H-Bond Donors ≤ 52
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

(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833231
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137
methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate
CID 10106887
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835915
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate
CID 108820474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate (CID 108836093) is methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate is COC(=O)CN/C=C(/C#N)C(=O)NCc1ccccc1Cl.
What is the InChIKey of methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is JLWKMGGWNYRKIR-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-13(19)9-17-7-11(6-16)14(20)18-8-10-4-2-3-5-12(10)15/h2-5,7,17H,8-9H2,1H3,(H,18,20)/b11-7-.
What are the key properties of methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate?
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 307.74 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108836093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).