(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H14N2O5 — CID 27904301

IUPAC(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3O)C(=O)[C@@H]2C1
InChIInChI=1S/C15H14N2O5/c1-8-2-4-10-11(6-8)15(20)16(14(10)19)12-5-3-9(17(21)22)7-13(12)18/h2-3,5,7,10-11,18H,4,6H2,1H3/t10-,11-/m1/s1
InChIKeyBMSHSEAZTNOHBB-GHMZBOCLSA-N
MW302.29 g/mol
LogP2.15
Rot. Bonds2

About (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 27904301) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID27904301
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3O)C(=O)[C@@H]2C1
InChIInChI=1S/C15H14N2O5/c1-8-2-4-10-11(6-8)15(20)16(14(10)19)12-5-3-9(17(21)22)7-13(12)18/h2-3,5,7,10-11,18H,4,6H2,1H3/t10-,11-/m1/s1
InChIKeyBMSHSEAZTNOHBB-GHMZBOCLSA-N
XLogP2.15
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 27904301) is (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3O)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BMSHSEAZTNOHBB-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-8-2-4-10-11(6-8)15(20)16(14(10)19)12-5-3-9(17(21)22)7-13(12)18/h2-3,5,7,10-11,18H,4,6H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 302.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-hydroxy-4-nitrophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 27904301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).