[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C20H15Cl2N3O7 — CID 55927377

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15Cl2N3O7/c1-9-3-4-15(16(5-9)25(30)31)23-17(26)8-32-20(29)10(2)24-18(27)11-6-13(21)14(22)7-12(11)19(24)28/h3-7,10H,8H2,1-2H3,(H,23,26)/t10-/m0/s1
InChIKeyFZRATHXCQMYUDT-JTQLQIEISA-N
MW480.26 g/mol
LogP3.38
Rot. Bonds6

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55927377) has the molecular formula C20H15Cl2N3O7 and a molecular weight of 480.26 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55927377
Molecular FormulaC20H15Cl2N3O7
Molecular Weight480.26 g/mol
Exact Mass479.03
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15Cl2N3O7/c1-9-3-4-15(16(5-9)25(30)31)23-17(26)8-32-20(29)10(2)24-18(27)11-6-13(21)14(22)7-12(11)19(24)28/h3-7,10H,8H2,1-2H3,(H,23,26)/t10-/m0/s1
InChIKeyFZRATHXCQMYUDT-JTQLQIEISA-N
XLogP3.38
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46668667
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752316
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55328105
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 55927377) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FZRATHXCQMYUDT-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15Cl2N3O7/c1-9-3-4-15(16(5-9)25(30)31)23-17(26)8-32-20(29)10(2)24-18(27)11-6-13(21)14(22)7-12(11)19(24)28/h3-7,10H,8H2,1-2H3,(H,23,26)/t10-/m0/s1.
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 480.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55927377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).