methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate

C11H9ClN2O5 — CID 175509793

IUPACmethyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Cl)ccc1N1C=COO1
InChIInChI=1S/C11H9ClN2O5/c1-17-11(16)10(15)13-8-6-7(12)2-3-9(8)14-4-5-18-19-14/h2-6H,1H3,(H,13,15)
InChIKeyMRVMKEUMPRPARR-UHFFFAOYSA-N
MW284.66 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate

methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate (PubChem CID 175509793) has the molecular formula C11H9ClN2O5 and a molecular weight of 284.66 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate
PubChem CID175509793
Molecular FormulaC11H9ClN2O5
Molecular Weight284.66 g/mol
Exact Mass284.02
IUPAC Namemethyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(Cl)ccc1N1C=COO1
InChIInChI=1S/C11H9ClN2O5/c1-17-11(16)10(15)13-8-6-7(12)2-3-9(8)14-4-5-18-19-14/h2-6H,1H3,(H,13,15)
InChIKeyMRVMKEUMPRPARR-UHFFFAOYSA-N
XLogP1.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-chloro-2-fluoroanilino)-2-oxoacetate
CID 112616665
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
methyl 2-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylanilino]-2-oxoacetate
CID 5113515
N'-(5-chloro-2-hydroxyphenyl)-N-(2-methoxyethyl)oxamide
CID 108504969
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
ethyl 2-(5-chloro-2-sulfamoylanilino)-2-oxoacetate
CID 54221465
N-(5-chloro-2-morpholin-4-ylphenyl)-3,5-dimethoxybenzamide
CID 4034494
methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
CID 112683063
2-chloro-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 131001051
2-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901
methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59820995
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxyacetamide
CID 47108337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate (CID 175509793) is methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(Cl)ccc1N1C=COO1.
What is the InChIKey of methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate?
The InChIKey is MRVMKEUMPRPARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5/c1-17-11(16)10(15)13-8-6-7(12)2-3-9(8)14-4-5-18-19-14/h2-6H,1H3,(H,13,15).
What are the key properties of methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate?
methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate has a molecular weight of 284.66 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-(dioxazol-3-yl)anilino]-2-oxoacetate is sourced from PubChem (CID 175509793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).