7-nitro-2-pentyl-3H-isoindol-1-one

C13H16N2O3 — CID 143586862

IUPAC7-nitro-2-pentyl-3H-isoindol-1-one
SMILESCCCCCN1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H16N2O3/c1-2-3-4-8-14-9-10-6-5-7-11(15(17)18)12(10)13(14)16/h5-7H,2-4,8-9H2,1H3
InChIKeyLUTHGUDSACISLD-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.74
Rot. Bonds5

About 7-nitro-2-pentyl-3H-isoindol-1-one

7-nitro-2-pentyl-3H-isoindol-1-one (PubChem CID 143586862) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-nitro-2-pentyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-nitro-2-pentyl-3H-isoindol-1-one
PubChem CID143586862
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name7-nitro-2-pentyl-3H-isoindol-1-one
SMILESCCCCCN1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H16N2O3/c1-2-3-4-8-14-9-10-6-5-7-11(15(17)18)12(10)13(14)16/h5-7H,2-4,8-9H2,1H3
InChIKeyLUTHGUDSACISLD-UHFFFAOYSA-N
XLogP2.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-nonyl-3H-isoindol-1-one
CID 132543397
2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one
CID 163382170
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
5-nitro-2-propyl-1H-isoquinoline;hydrobromide
CID 173455950
2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one
CID 42598905
5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one
CID 143527073
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 2059635
2-dodecyl-3-nitrobenzamide
CID 151255617
4-nitro-1-pentylbenzotriazole
CID 70618043
7-nitro-2,3-dihydroinden-1-one
CID 45072698
(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
CID 11299155

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-pentyl-3H-isoindol-1-one?
The IUPAC name of 7-nitro-2-pentyl-3H-isoindol-1-one (CID 143586862) is 7-nitro-2-pentyl-3H-isoindol-1-one.
What is the SMILES notation for 7-nitro-2-pentyl-3H-isoindol-1-one?
The canonical SMILES for 7-nitro-2-pentyl-3H-isoindol-1-one is CCCCCN1Cc2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 7-nitro-2-pentyl-3H-isoindol-1-one?
The InChIKey is LUTHGUDSACISLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-3-4-8-14-9-10-6-5-7-11(15(17)18)12(10)13(14)16/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 7-nitro-2-pentyl-3H-isoindol-1-one?
7-nitro-2-pentyl-3H-isoindol-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-pentyl-3H-isoindol-1-one is sourced from PubChem (CID 143586862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).