4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde

C13H13N3O5 — CID 83095490

IUPAC4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
SMILESCN1C(=O)CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H13N3O5/c1-15-12(18)5-4-10(13(15)19)14-9-3-2-8(7-17)6-11(9)16(20)21/h2-3,6-7,10,14H,4-5H2,1H3
InChIKeyRGAIQGSUACMUPE-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.97
Rot. Bonds4

About 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde

4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde (PubChem CID 83095490) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
PubChem CID83095490
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
SMILESCN1C(=O)CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H13N3O5/c1-15-12(18)5-4-10(13(15)19)14-9-3-2-8(7-17)6-11(9)16(20)21/h2-3,6-7,10,14H,4-5H2,1H3
InChIKeyRGAIQGSUACMUPE-UHFFFAOYSA-N
XLogP0.97
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde (CID 83095490) is 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde is CN1C(=O)CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde?
The InChIKey is RGAIQGSUACMUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-15-12(18)5-4-10(13(15)19)14-9-3-2-8(7-17)6-11(9)16(20)21/h2-3,6-7,10,14H,4-5H2,1H3.
What are the key properties of 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde?
4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde has a molecular weight of 291.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83095490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).