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

C20H17N3O7 — CID 8926263

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O7/c1-11-9-13(23(28)29)7-8-16(11)21-17(24)10-30-20(27)12(2)22-18(25)14-5-3-4-6-15(14)19(22)26/h3-9,12H,10H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyUYOOACQPXASZDI-LBPRGKRZSA-N
MW411.37 g/mol
LogP2.07
Rot. Bonds6

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

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926263) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926263
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17N3O7/c1-11-9-13(23(28)29)7-8-16(11)21-17(24)10-30-20(27)12(2)22-18(25)14-5-3-4-6-15(14)19(22)26/h3-9,12H,10H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyUYOOACQPXASZDI-LBPRGKRZSA-N
XLogP2.07
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.07
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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846982
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[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-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555285
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2939389
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55927377

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926263) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UYOOACQPXASZDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-11-9-13(23(28)29)7-8-16(11)21-17(24)10-30-20(27)12(2)22-18(25)14-5-3-4-6-15(14)19(22)26/h3-9,12H,10H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 411.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).