(2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate

C13H11N3O7 — CID 24993560

IUPAC(2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate
SMILESO=C1CCC(NC(=O)OC(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C13H11N3O7/c17-10-5-4-9(11(18)15-10)14-13(20)23-12(19)7-2-1-3-8(6-7)16(21)22/h1-3,6,9H,4-5H2,(H,14,20)(H,15,17,18)
InChIKeyPGQSWXOACOKFIJ-UHFFFAOYSA-N
MW321.25 g/mol
LogP0.27
Rot. Bonds3

About (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate

(2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate (PubChem CID 24993560) has the molecular formula C13H11N3O7 and a molecular weight of 321.25 g/mol. Its IUPAC name is (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate.

Molecular Properties

Compound Name(2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate
PubChem CID24993560
Molecular FormulaC13H11N3O7
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name(2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate
SMILESO=C1CCC(NC(=O)OC(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C13H11N3O7/c17-10-5-4-9(11(18)15-10)14-13(20)23-12(19)7-2-1-3-8(6-7)16(21)22/h1-3,6,9H,4-5H2,(H,14,20)(H,15,17,18)
InChIKeyPGQSWXOACOKFIJ-UHFFFAOYSA-N
XLogP0.27
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-(2,6-dioxopiperidin-3-yl)-4-nitrobenzamide
CID 10378768
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
methyl 3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoate
CID 146129215
N-(2,6-dioxopiperidin-3-yl)-3-phenylbenzamide
CID 138467355
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
ethane;methyl 3-nitrobenzoate
CID 166455377
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 124630921
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192

Frequently Asked Questions

What is the IUPAC name of (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate?
The IUPAC name of (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate (CID 24993560) is (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate.
What is the SMILES notation for (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate?
The canonical SMILES for (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate is O=C1CCC(NC(=O)OC(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate?
The InChIKey is PGQSWXOACOKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O7/c17-10-5-4-9(11(18)15-10)14-13(20)23-12(19)7-2-1-3-8(6-7)16(21)22/h1-3,6,9H,4-5H2,(H,14,20)(H,15,17,18).
What are the key properties of (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate?
(2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate has a molecular weight of 321.25 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxopiperidin-3-yl)carbamoyl 3-nitrobenzoate is sourced from PubChem (CID 24993560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).