[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate

C11H9Cl2NO3 — CID 117061825

IUPAC[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate
SMILESCC(=O)/C(=C\Cl)NOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NO3/c1-7(15)10(6-12)14-17-11(16)8-2-4-9(13)5-3-8/h2-6,14H,1H3/b10-6+
InChIKeyVBBCWBKZLIZEOU-UXBLZVDNSA-N
MW274.10 g/mol
LogP2.67
Rot. Bonds4

About [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate

[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate (PubChem CID 117061825) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate
PubChem CID117061825
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate
SMILESCC(=O)/C(=C\Cl)NOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NO3/c1-7(15)10(6-12)14-17-11(16)8-2-4-9(13)5-3-8/h2-6,14H,1H3/b10-6+
InChIKeyVBBCWBKZLIZEOU-UXBLZVDNSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-enyl 4-chlorobenzoate
CID 10703694
[[6-[(4-chlorobenzoyl)oxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-chlorobenzoate
CID 123482367
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate
CID 586265
[(4-chlorobenzoyl)amino] 4-[hydroxy(oxido)amino]benzoate
CID 21141928
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
chloro 4-chlorobenzoate
CID 67325757
N-acetyl-4-chlorobenzamide
CID 11735747
dimethylamino 4-chlorobenzoate
CID 134848983
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246

Frequently Asked Questions

What is the IUPAC name of [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate?
The IUPAC name of [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate (CID 117061825) is [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate.
What is the SMILES notation for [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate?
The canonical SMILES for [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate is CC(=O)/C(=C\Cl)NOC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate?
The InChIKey is VBBCWBKZLIZEOU-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-7(15)10(6-12)14-17-11(16)8-2-4-9(13)5-3-8/h2-6,14H,1H3/b10-6+.
What are the key properties of [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate?
[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate has a molecular weight of 274.10 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate is sourced from PubChem (CID 117061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).