4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde

C12H11N3O5 — CID 83109058

IUPAC4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde
SMILESCN1C(=O)CC(Nc2ccc(C=O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H11N3O5/c1-14-11(17)5-9(12(14)18)13-8-3-2-7(6-16)4-10(8)15(19)20/h2-4,6,9,13H,5H2,1H3
InChIKeyJWJJENDUGOGZKD-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.58
Rot. Bonds4

About 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde

4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde (PubChem CID 83109058) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde
PubChem CID83109058
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde
SMILESCN1C(=O)CC(Nc2ccc(C=O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H11N3O5/c1-14-11(17)5-9(12(14)18)13-8-3-2-7(6-16)4-10(8)15(19)20/h2-4,6,9,13H,5H2,1H3
InChIKeyJWJJENDUGOGZKD-UHFFFAOYSA-N
XLogP0.58
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83095490
3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
CID 66112047
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
CID 78910814
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 83103936
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde (CID 83109058) is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde is CN1C(=O)CC(Nc2ccc(C=O)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde?
The InChIKey is JWJJENDUGOGZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-14-11(17)5-9(12(14)18)13-8-3-2-7(6-16)4-10(8)15(19)20/h2-4,6,9,13H,5H2,1H3.
What are the key properties of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde?
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde has a molecular weight of 277.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83109058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).