2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione

C25H16Cl2N4O5 — CID 141108335

IUPAC2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H16Cl2N4O5/c26-18-12-20-21(13-19(18)27)30(23(32)14-7-9-15(10-8-14)31(35)36)22(28-20)6-3-11-29-24(33)16-4-1-2-5-17(16)25(29)34/h1-2,4-5,7-10,12-13H,3,6,11H2
InChIKeyANBNCGNGXQJKPA-UHFFFAOYSA-N
MW523.33 g/mol
LogP5.17
Rot. Bonds6

About 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione

2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 141108335) has the molecular formula C25H16Cl2N4O5 and a molecular weight of 523.33 g/mol. Its IUPAC name is 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
PubChem CID141108335
Molecular FormulaC25H16Cl2N4O5
Molecular Weight523.33 g/mol
Exact Mass522.05
IUPAC Name2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H16Cl2N4O5/c26-18-12-20-21(13-19(18)27)30(23(32)14-7-9-15(10-8-14)31(35)36)22(28-20)6-3-11-29-24(33)16-4-1-2-5-17(16)25(29)34/h1-2,4-5,7-10,12-13H,3,6,11H2
InChIKeyANBNCGNGXQJKPA-UHFFFAOYSA-N
XLogP5.17
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (CID 141108335) is 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is ANBNCGNGXQJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O5/c26-18-12-20-21(13-19(18)27)30(23(32)14-7-9-15(10-8-14)31(35)36)22(28-20)6-3-11-29-24(33)16-4-1-2-5-17(16)25(29)34/h1-2,4-5,7-10,12-13H,3,6,11H2.
What are the key properties of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?
2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 523.33 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 141108335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).