[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H17N3O7 — CID 16796544

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2C1=O
InChIInChI=1S/C21H17N3O7/c1-3-8-23-19(26)15-6-4-13(10-16(15)20(23)27)21(28)31-11-18(25)22-17-7-5-14(24(29)30)9-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,25)
InChIKeyDGPLNXWFRWHSBO-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.48
Rot. Bonds7

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16796544) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16796544
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2C1=O
InChIInChI=1S/C21H17N3O7/c1-3-8-23-19(26)15-6-4-13(10-16(15)20(23)27)21(28)31-11-18(25)22-17-7-5-14(24(29)30)9-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,25)
InChIKeyDGPLNXWFRWHSBO-UHFFFAOYSA-N
XLogP2.48
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
[2-oxo-2-(2-phenylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510641
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4843728
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510733
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738647
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16796544) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2C1=O.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is DGPLNXWFRWHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c1-3-8-23-19(26)15-6-4-13(10-16(15)20(23)27)21(28)31-11-18(25)22-17-7-5-14(24(29)30)9-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,25).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 423.38 g/mol, XLogP of 2.48, 7 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] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16796544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).