2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione

C12H12N2O5 — CID 52634717

IUPAC2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H12N2O5/c1-19-6-2-5-13-11(15)9-4-3-8(14(17)18)7-10(9)12(13)16/h3-4,7H,2,5-6H2,1H3
InChIKeyOZTCACTWYXQCHQ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.23
Rot. Bonds5

About 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione

2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione (PubChem CID 52634717) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
PubChem CID52634717
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H12N2O5/c1-19-6-2-5-13-11(15)9-4-3-8(14(17)18)7-10(9)12(13)16/h3-4,7H,2,5-6H2,1H3
InChIKeyOZTCACTWYXQCHQ-UHFFFAOYSA-N
XLogP1.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
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
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione (CID 52634717) is 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione is COCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione?
The InChIKey is OZTCACTWYXQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-6-2-5-13-11(15)9-4-3-8(14(17)18)7-10(9)12(13)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione?
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione has a molecular weight of 264.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 52634717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).