2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H21N3O4 — CID 12005463

IUPAC2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4/c26-21-17-8-4-5-9-18(17)22(27)24(21)16-10-11-19(20(14-16)25(28)29)23-13-12-15-6-2-1-3-7-15/h1-7,10-11,14,17-18,23H,8-9,12-13H2
InChIKeyZXVYGMOTGNVUCI-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.70
Rot. Bonds6

About 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 12005463) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID12005463
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4/c26-21-17-8-4-5-9-18(17)22(27)24(21)16-10-11-19(20(14-16)25(28)29)23-13-12-15-6-2-1-3-7-15/h1-7,10-11,14,17-18,23H,8-9,12-13H2
InChIKeyZXVYGMOTGNVUCI-UHFFFAOYSA-N
XLogP3.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.70
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 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 12005463) is 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZXVYGMOTGNVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21-17-8-4-5-9-18(17)22(27)24(21)16-10-11-19(20(14-16)25(28)29)23-13-12-15-6-2-1-3-7-15/h1-7,10-11,14,17-18,23H,8-9,12-13H2.
What are the key properties of 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 391.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 12005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).