ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate

C12H13ClN2O4 — CID 163220422

IUPACethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate
SMILESCCOC(=O)C(=NO)C(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C12H13ClN2O4/c1-3-19-12(17)10(15-18)11(16)14-9-5-4-8(13)6-7(9)2/h4-6,18H,3H2,1-2H3,(H,14,16)
InChIKeyQZPJJFVZJULWFF-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.98
Rot. Bonds4

About ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate

ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate (PubChem CID 163220422) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate
PubChem CID163220422
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Nameethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate
SMILESCCOC(=O)C(=NO)C(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C12H13ClN2O4/c1-3-19-12(17)10(15-18)11(16)14-9-5-4-8(13)6-7(9)2/h4-6,18H,3H2,1-2H3,(H,14,16)
InChIKeyQZPJJFVZJULWFF-UHFFFAOYSA-N
XLogP1.98
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-hydroxyimino-3-(2-methoxyanilino)-3-oxopropanoate
CID 6416707
ethyl (2Z,3E)-3-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135819821
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
N-(4-chloro-2-methylphenyl)-N'-(propan-2-ylideneamino)oxamide
CID 3593007
ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504213
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
N-(4-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333226
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
N-(4-chloro-2-methylphenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108524160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate (CID 163220422) is ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate is CCOC(=O)C(=NO)C(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate?
The InChIKey is QZPJJFVZJULWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-3-19-12(17)10(15-18)11(16)14-9-5-4-8(13)6-7(9)2/h4-6,18H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate?
ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate has a molecular weight of 284.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate is sourced from PubChem (CID 163220422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).