2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole

C20H12Cl2N4O4 — CID 17385297

IUPAC2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
SMILESO=[N+]([O-])c1cc(Cn2c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C20H12Cl2N4O4/c21-14-7-5-12(9-18(14)25(27)28)11-24-17-4-2-1-3-16(17)23-20(24)13-6-8-15(22)19(10-13)26(29)30/h1-10H,11H2
InChIKeyWJYUXTLIAOEOFI-UHFFFAOYSA-N
MW443.25 g/mol
LogP5.87
Rot. Bonds5

About 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole

2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole (PubChem CID 17385297) has the molecular formula C20H12Cl2N4O4 and a molecular weight of 443.25 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
PubChem CID17385297
Molecular FormulaC20H12Cl2N4O4
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
SMILESO=[N+]([O-])c1cc(Cn2c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C20H12Cl2N4O4/c21-14-7-5-12(9-18(14)25(27)28)11-24-17-4-2-1-3-16(17)23-20(24)13-6-8-15(22)19(10-13)26(29)30/h1-10H,11H2
InChIKeyWJYUXTLIAOEOFI-UHFFFAOYSA-N
XLogP5.87
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.25
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole (CID 17385297) is 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole is O=[N+]([O-])c1cc(Cn2c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole?
The InChIKey is WJYUXTLIAOEOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O4/c21-14-7-5-12(9-18(14)25(27)28)11-24-17-4-2-1-3-16(17)23-20(24)13-6-8-15(22)19(10-13)26(29)30/h1-10H,11H2.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole?
2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole has a molecular weight of 443.25 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole is sourced from PubChem (CID 17385297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).