2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid

C15H15N3O6 — CID 3361354

IUPAC2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cc(N3CCCCC3)c([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C15H15N3O6/c19-13(20)8-17-14(21)9-6-11(16-4-2-1-3-5-16)12(18(23)24)7-10(9)15(17)22/h6-7H,1-5,8H2,(H,19,20)
InChIKeyNSFFLCRRCROHKS-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.27
Rot. Bonds4

About 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid

2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid (PubChem CID 3361354) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid
PubChem CID3361354
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cc(N3CCCCC3)c([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C15H15N3O6/c19-13(20)8-17-14(21)9-6-11(16-4-2-1-3-5-16)12(18(23)24)7-10(9)15(17)22/h6-7H,1-5,8H2,(H,19,20)
InChIKeyNSFFLCRRCROHKS-UHFFFAOYSA-N
XLogP1.27
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246
2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 46374605
2-cyano-N-(2,4-dinitro-5-piperidin-1-ylphenyl)acetamide
CID 168523677

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid (CID 3361354) is 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid is O=C(O)CN1C(=O)c2cc(N3CCCCC3)c([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid?
The InChIKey is NSFFLCRRCROHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c19-13(20)8-17-14(21)9-6-11(16-4-2-1-3-5-16)12(18(23)24)7-10(9)15(17)22/h6-7H,1-5,8H2,(H,19,20).
What are the key properties of 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid?
2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid has a molecular weight of 333.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxo-6-piperidin-1-ylisoindol-2-yl)acetic acid is sourced from PubChem (CID 3361354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).