(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H14N2O4 — CID 7952246

IUPAC(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-2,5-8,12-13H,3-4,9H2/t12-,13-/m0/s1
InChIKeyKZTUCYZRCCSAIA-STQMWFEESA-N
MW286.29 g/mol
LogP2.05
Rot. Bonds3

About (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7952246) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7952246
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-2,5-8,12-13H,3-4,9H2/t12-,13-/m0/s1
InChIKeyKZTUCYZRCCSAIA-STQMWFEESA-N
XLogP2.05
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11906360
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975840
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126182377
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 67924893
1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 7800254

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7952246) is (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KZTUCYZRCCSAIA-STQMWFEESA-N. The full InChI is InChI=1S/C15H14N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-2,5-8,12-13H,3-4,9H2/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 286.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7952246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).