5-nitro-2-nonylisoindole-1,3-dione

C17H22N2O4 — CID 3089282

IUPAC5-nitro-2-nonylisoindole-1,3-dione
SMILESCCCCCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H22N2O4/c1-2-3-4-5-6-7-8-11-18-16(20)14-10-9-13(19(22)23)12-15(14)17(18)21/h9-10,12H,2-8,11H2,1H3
InChIKeyPPVYKXWNZFMPBV-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.94
Rot. Bonds9

About 5-nitro-2-nonylisoindole-1,3-dione

5-nitro-2-nonylisoindole-1,3-dione (PubChem CID 3089282) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-nitro-2-nonylisoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-nonylisoindole-1,3-dione
PubChem CID3089282
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-nitro-2-nonylisoindole-1,3-dione
SMILESCCCCCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H22N2O4/c1-2-3-4-5-6-7-8-11-18-16(20)14-10-9-13(19(22)23)12-15(14)17(18)21/h9-10,12H,2-8,11H2,1H3
InChIKeyPPVYKXWNZFMPBV-UHFFFAOYSA-N
XLogP3.94
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-nonylisoindole-1,3-dione?
The IUPAC name of 5-nitro-2-nonylisoindole-1,3-dione (CID 3089282) is 5-nitro-2-nonylisoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-nonylisoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-nonylisoindole-1,3-dione is CCCCCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 5-nitro-2-nonylisoindole-1,3-dione?
The InChIKey is PPVYKXWNZFMPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-3-4-5-6-7-8-11-18-16(20)14-10-9-13(19(22)23)12-15(14)17(18)21/h9-10,12H,2-8,11H2,1H3.
What are the key properties of 5-nitro-2-nonylisoindole-1,3-dione?
5-nitro-2-nonylisoindole-1,3-dione has a molecular weight of 318.37 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-nonylisoindole-1,3-dione is sourced from PubChem (CID 3089282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).