2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione

C16H14N2O5 — CID 157237277

IUPAC2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione
SMILESC=C1CCC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)C1
InChIInChI=1S/C16H14N2O5/c1-9-3-2-4-13(14(19)7-9)17-15(20)11-6-5-10(18(22)23)8-12(11)16(17)21/h5-6,8,13H,1-4,7H2/t13-/m0/s1
InChIKeyYCLLINGWNOZFCZ-ZDUSSCGKSA-N
MW314.30 g/mol
LogP2.26
Rot. Bonds2

About 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione

2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione (PubChem CID 157237277) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione
PubChem CID157237277
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione
SMILESC=C1CCC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)C1
InChIInChI=1S/C16H14N2O5/c1-9-3-2-4-13(14(19)7-9)17-15(20)11-6-5-10(18(22)23)8-12(11)16(17)21/h5-6,8,13H,1-4,7H2/t13-/m0/s1
InChIKeyYCLLINGWNOZFCZ-ZDUSSCGKSA-N
XLogP2.26
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 22893957
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 69247749
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
CID 95608266
4-cyclopentyl-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 159610114
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione
CID 11925105
2-cyclopentyl-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 9322528
5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
CID 3823487
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione (CID 157237277) is 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione is C=C1CCC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)C1.
What is the InChIKey of 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione?
The InChIKey is YCLLINGWNOZFCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-9-3-2-4-13(14(19)7-9)17-15(20)11-6-5-10(18(22)23)8-12(11)16(17)21/h5-6,8,13H,1-4,7H2/t13-/m0/s1.
What are the key properties of 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione?
2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione has a molecular weight of 314.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 157237277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).