[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C16H12ClN3O3 — CID 7864602

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C16H12ClN3O3/c17-11-3-6-13(14(19)7-11)16(22)23-9-15(21)20-12-4-1-10(8-18)2-5-12/h1-7H,9,19H2,(H,20,21)
InChIKeyQXBQEXURCPKOOW-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.59
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864602) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864602
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C16H12ClN3O3/c17-11-3-6-13(14(19)7-11)16(22)23-9-15(21)20-12-4-1-10(8-18)2-5-12/h1-7H,9,19H2,(H,20,21)
InChIKeyQXBQEXURCPKOOW-UHFFFAOYSA-N
XLogP2.59
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126208095
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-amino-4-chlorobenzoate
CID 24661458
5-chloro-2-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide
CID 7893868
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864602) is [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is QXBQEXURCPKOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-11-3-6-13(14(19)7-11)16(22)23-9-15(21)20-12-4-1-10(8-18)2-5-12/h1-7H,9,19H2,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 329.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).