1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole

C34H26N4O6 — CID 160654131

IUPAC1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole
SMILESNc1ccc2c(c1)CN=C2/C=C/c1ccc2c(c1)OCO2.O=[N+]([O-])c1ccc2c(c1)CN=C2/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12N2O4.C17H14N2O2/c20-19(21)13-3-4-14-12(8-13)9-18-15(14)5-1-11-2-6-16-17(7-11)23-10-22-16;18-13-3-4-14-12(8-13)9-19-15(14)5-1-11-2-6-16-17(7-11)21-10-20-16/h1-8H,9-10H2;1-8H,9-10,18H2/b2*5-1+
InChIKeyRKUXOYLQTNUUCM-CIFSXEGYSA-N
MW586.60 g/mol
LogP6.35
Rot. Bonds5

About 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole

1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole (PubChem CID 160654131) has the molecular formula C34H26N4O6 and a molecular weight of 586.60 g/mol. Its IUPAC name is 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole.

Molecular Properties

Compound Name1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole
PubChem CID160654131
Molecular FormulaC34H26N4O6
Molecular Weight586.60 g/mol
Exact Mass586.19
IUPAC Name1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole
SMILESNc1ccc2c(c1)CN=C2/C=C/c1ccc2c(c1)OCO2.O=[N+]([O-])c1ccc2c(c1)CN=C2/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12N2O4.C17H14N2O2/c20-19(21)13-3-4-14-12(8-13)9-18-15(14)5-1-11-2-6-16-17(7-11)23-10-22-16;18-13-3-4-14-12(8-13)9-19-15(14)5-1-11-2-6-16-17(7-11)21-10-20-16/h1-8H,9-10H2;1-8H,9-10,18H2/b2*5-1+
InChIKeyRKUXOYLQTNUUCM-CIFSXEGYSA-N
XLogP6.35
TPSA130.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole?
The IUPAC name of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole (CID 160654131) is 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole.
What is the SMILES notation for 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole?
The canonical SMILES for 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole is Nc1ccc2c(c1)CN=C2/C=C/c1ccc2c(c1)OCO2.O=[N+]([O-])c1ccc2c(c1)CN=C2/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole?
The InChIKey is RKUXOYLQTNUUCM-CIFSXEGYSA-N. The full InChI is InChI=1S/C17H12N2O4.C17H14N2O2/c20-19(21)13-3-4-14-12(8-13)9-18-15(14)5-1-11-2-6-16-17(7-11)23-10-22-16;18-13-3-4-14-12(8-13)9-19-15(14)5-1-11-2-6-16-17(7-11)21-10-20-16/h1-8H,9-10H2;1-8H,9-10,18H2/b2*5-1+.
What are the key properties of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole?
1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole has a molecular weight of 586.60 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole is sourced from PubChem (CID 160654131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).