[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C23H20N4O7 — CID 4843728

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc2C1=O
InChIInChI=1S/C23H20N4O7/c1-13(2)7-8-26-21(29)17-5-3-14(10-18(17)22(26)30)23(31)34-12-20(28)25-19-6-4-16(27(32)33)9-15(19)11-24/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,25,28)
InChIKeyNRWFIAFJKMUUIP-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.90
Rot. Bonds8

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4843728) has the molecular formula C23H20N4O7 and a molecular weight of 464.43 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4843728
Molecular FormulaC23H20N4O7
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc2C1=O
InChIInChI=1S/C23H20N4O7/c1-13(2)7-8-26-21(29)17-5-3-14(10-18(17)22(26)30)23(31)34-12-20(28)25-19-6-4-16(27(32)33)9-15(19)11-24/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,25,28)
InChIKeyNRWFIAFJKMUUIP-UHFFFAOYSA-N
XLogP2.90
TPSA159.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16796544
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2425007
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716713
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590307
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 4843728) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc2C1=O.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NRWFIAFJKMUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O7/c1-13(2)7-8-26-21(29)17-5-3-14(10-18(17)22(26)30)23(31)34-12-20(28)25-19-6-4-16(27(32)33)9-15(19)11-24/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,25,28).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 464.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4843728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).