methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate

C16H16Cl2N4O3 — CID 108825361

IUPACmethyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H16Cl2N4O3/c1-25-16(24)22-7-5-21(6-8-22)10-11(9-19)15(23)20-13-4-2-3-12(17)14(13)18/h2-4,10H,5-8H2,1H3,(H,20,23)/b11-10-
InChIKeySPOYCOFXUOMBAK-KHPPLWFESA-N
MW383.24 g/mol
LogP2.72
Rot. Bonds3

About methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108825361) has the molecular formula C16H16Cl2N4O3 and a molecular weight of 383.24 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108825361
Molecular FormulaC16H16Cl2N4O3
Molecular Weight383.24 g/mol
Exact Mass382.06
IUPAC Namemethyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H16Cl2N4O3/c1-25-16(24)22-7-5-21(6-8-22)10-11(9-19)15(23)20-13-4-2-3-12(17)14(13)18/h2-4,10H,5-8H2,1H3,(H,20,23)/b11-10-
InChIKeySPOYCOFXUOMBAK-KHPPLWFESA-N
XLogP2.72
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.72
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'}

Analyze methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825057
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108852480
methyl 4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperazine-1-carboxylate
CID 108851371
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855253
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817107
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108825361) is methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is COC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is SPOYCOFXUOMBAK-KHPPLWFESA-N. The full InChI is InChI=1S/C16H16Cl2N4O3/c1-25-16(24)22-7-5-21(6-8-22)10-11(9-19)15(23)20-13-4-2-3-12(17)14(13)18/h2-4,10H,5-8H2,1H3,(H,20,23)/b11-10-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108825361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).