2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione

C17H12N2O4 — CID 95608266

IUPAC2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H12N2O4/c20-16-14-3-1-2-4-15(14)17(21)18(16)13-7-10-5-6-12(19(22)23)8-11(10)9-13/h1-6,8,13H,7,9H2/t13-/m0/s1
InChIKeyQPGNCHDDWKVELZ-ZDUSSCGKSA-N
MW308.29 g/mol
LogP2.36
Rot. Bonds2

About 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione

2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione (PubChem CID 95608266) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
PubChem CID95608266
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H12N2O4/c20-16-14-3-1-2-4-15(14)17(21)18(16)13-7-10-5-6-12(19(22)23)8-11(10)9-13/h1-6,8,13H,7,9H2/t13-/m0/s1
InChIKeyQPGNCHDDWKVELZ-ZDUSSCGKSA-N
XLogP2.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
CID 3874335
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
2,2-dimethyl-1-(5-nitro-2,3-dihydro-1H-inden-2-yl)piperidine
CID 174733912
8-nitro-10H-isoindolo[1,2-b]quinazolin-12-one
CID 10446303
3-nitro-9,10-dihydrophenanthrene
CID 614448
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 22893957
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
2-cyclopentyl-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 9322528

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione (CID 95608266) is 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H]1Cc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione?
The InChIKey is QPGNCHDDWKVELZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-16-14-3-1-2-4-15(14)17(21)18(16)13-7-10-5-6-12(19(22)23)8-11(10)9-13/h1-6,8,13H,7,9H2/t13-/m0/s1.
What are the key properties of 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione?
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione has a molecular weight of 308.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 95608266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).