ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate

C24H19N3O5 — CID 2337437

IUPACethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O5/c1-2-32-24(29)16-10-12-19(13-11-16)26-15-18-6-3-4-9-21(18)22(26)25-23(28)17-7-5-8-20(14-17)27(30)31/h3-14H,2,15H2,1H3/b25-22+
InChIKeyQUWVAHHVWLTBFI-YYDJUVGSSA-N
MW429.43 g/mol
LogP4.38
Rot. Bonds5

About ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate

ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate (PubChem CID 2337437) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate
PubChem CID2337437
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Nameethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O5/c1-2-32-24(29)16-10-12-19(13-11-16)26-15-18-6-3-4-9-21(18)22(26)25-23(28)17-7-5-8-20(14-17)27(30)31/h3-14H,2,15H2,1H3/b25-22+
InChIKeyQUWVAHHVWLTBFI-YYDJUVGSSA-N
XLogP4.38
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
CID 2319874
4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
CID 2328347
N-[2-(3,4-dimethylphenyl)-3H-isoindol-1-ylidene]benzamide
CID 2322463
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium
CID 7040283
ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
CID 170872107
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
CID 100974859
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate (CID 2337437) is ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate is CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate?
The InChIKey is QUWVAHHVWLTBFI-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-2-32-24(29)16-10-12-19(13-11-16)26-15-18-6-3-4-9-21(18)22(26)25-23(28)17-7-5-8-20(14-17)27(30)31/h3-14H,2,15H2,1H3/b25-22+.
What are the key properties of ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate?
ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate has a molecular weight of 429.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate is sourced from PubChem (CID 2337437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).