4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione

C15H14N2O5 — CID 149005711

IUPAC4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
SMILESO=C1CCCCC[C@H]1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C15H14N2O5/c18-12-8-3-1-2-6-10(12)16-14(19)9-5-4-7-11(17(21)22)13(9)15(16)20/h4-5,7,10H,1-3,6,8H2/t10-/m1/s1
InChIKeyQANIOZBYNXRHSJ-SNVBAGLBSA-N
MW302.29 g/mol
LogP2.09
Rot. Bonds2

About 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione

4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione (PubChem CID 149005711) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
PubChem CID149005711
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
SMILESO=C1CCCCC[C@H]1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C15H14N2O5/c18-12-8-3-1-2-6-10(12)16-14(19)9-5-4-7-11(17(21)22)13(9)15(16)20/h4-5,7,10H,1-3,6,8H2/t10-/m1/s1
InChIKeyQANIOZBYNXRHSJ-SNVBAGLBSA-N
XLogP2.09
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.09
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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Related Compounds

2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
CID 151015971
3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 157264237
N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 7563635
methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55514582
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione (CID 149005711) is 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione is O=C1CCCCC[C@H]1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione?
The InChIKey is QANIOZBYNXRHSJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-12-8-3-1-2-6-10(12)16-14(19)9-5-4-7-11(17(21)22)13(9)15(16)20/h4-5,7,10H,1-3,6,8H2/t10-/m1/s1.
What are the key properties of 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione?
4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione has a molecular weight of 302.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione is sourced from PubChem (CID 149005711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).