[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate

C11H11ClN2O3 — CID 117061705

IUPAC[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate
SMILESCNC(=O)/C(Cl)=N/OC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11ClN2O3/c1-7-3-5-8(6-4-7)11(16)17-14-9(12)10(15)13-2/h3-6H,1-2H3,(H,13,15)/b14-9-
InChIKeyVIMIXUOEYVUYLU-ZROIWOOFSA-N
MW254.67 g/mol
LogP1.45
Rot. Bonds3

About [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate

[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate (PubChem CID 117061705) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate
PubChem CID117061705
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate
SMILESCNC(=O)/C(Cl)=N/OC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11ClN2O3/c1-7-3-5-8(6-4-7)11(16)17-14-9(12)10(15)13-2/h3-6H,1-2H3,(H,13,15)/b14-9-
InChIKeyVIMIXUOEYVUYLU-ZROIWOOFSA-N
XLogP1.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
CID 54297668
phosphoroso 4-methylbenzoate
CID 91387591
4-methylbenzoyl chloride
CID 13405
[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
CID 133221301
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate?
The IUPAC name of [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate (CID 117061705) is [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate is CNC(=O)/C(Cl)=N/OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate?
The InChIKey is VIMIXUOEYVUYLU-ZROIWOOFSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-7-3-5-8(6-4-7)11(16)17-14-9(12)10(15)13-2/h3-6H,1-2H3,(H,13,15)/b14-9-.
What are the key properties of [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate?
[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate has a molecular weight of 254.67 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 117061705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).