[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C25H19N3O7 — CID 46796317

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O7/c1-15(22(29)26-18-8-5-9-19(13-18)28(33)34)35-25(32)17-7-4-6-16(12-17)14-27-23(30)20-10-2-3-11-21(20)24(27)31/h2-13,15H,14H2,1H3,(H,26,29)
InChIKeyWNGKXSOAMAEVJM-UHFFFAOYSA-N
MW473.44 g/mol
LogP3.58
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 46796317) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID46796317
Molecular FormulaC25H19N3O7
Molecular Weight473.44 g/mol
Exact Mass473.12
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O7/c1-15(22(29)26-18-8-5-9-19(13-18)28(33)34)35-25(32)17-7-4-6-16(12-17)14-27-23(30)20-10-2-3-11-21(20)24(27)31/h2-13,15H,14H2,1H3,(H,26,29)
InChIKeyWNGKXSOAMAEVJM-UHFFFAOYSA-N
XLogP3.58
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.58
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

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3989944
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55525194
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796943

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 46796317) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is WNGKXSOAMAEVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7/c1-15(22(29)26-18-8-5-9-19(13-18)28(33)34)35-25(32)17-7-4-6-16(12-17)14-27-23(30)20-10-2-3-11-21(20)24(27)31/h2-13,15H,14H2,1H3,(H,26,29).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 473.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 46796317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).