5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione

C20H19N3O4 — CID 4299197

IUPAC5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione
SMILESCC1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-9-21(12-13)17-10-15-16(11-18(17)23(26)27)20(25)22(19(15)24)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyIRYDABWQNYLSGI-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.63
Rot. Bonds3

About 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione

5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione (PubChem CID 4299197) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione
PubChem CID4299197
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione
SMILESCC1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-9-21(12-13)17-10-15-16(11-18(17)23(26)27)20(25)22(19(15)24)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyIRYDABWQNYLSGI-UHFFFAOYSA-N
XLogP3.63
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione (CID 4299197) is 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione is CC1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1.
What is the InChIKey of 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
The InChIKey is IRYDABWQNYLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-5-9-21(12-13)17-10-15-16(11-18(17)23(26)27)20(25)22(19(15)24)14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3.
What are the key properties of 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione?
5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione has a molecular weight of 365.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperidin-1-yl)-6-nitro-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 4299197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).