5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine

C13H9ClFN5O2 — CID 71575657

IUPAC5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine
SMILESNc1nc2c([N+](=O)[O-])c(Nc3cc(F)cc(Cl)c3)ccc2[nH]1
InChIInChI=1S/C13H9ClFN5O2/c14-6-3-7(15)5-8(4-6)17-10-2-1-9-11(12(10)20(21)22)19-13(16)18-9/h1-5,17H,(H3,16,18,19)
InChIKeyGOYKPTVODBAOPR-UHFFFAOYSA-N
MW321.70 g/mol
LogP3.59
Rot. Bonds3

About 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine

5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine (PubChem CID 71575657) has the molecular formula C13H9ClFN5O2 and a molecular weight of 321.70 g/mol. Its IUPAC name is 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine
PubChem CID71575657
Molecular FormulaC13H9ClFN5O2
Molecular Weight321.70 g/mol
Exact Mass321.04
IUPAC Name5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine
SMILESNc1nc2c([N+](=O)[O-])c(Nc3cc(F)cc(Cl)c3)ccc2[nH]1
InChIInChI=1S/C13H9ClFN5O2/c14-6-3-7(15)5-8(4-6)17-10-2-1-9-11(12(10)20(21)22)19-13(16)18-9/h1-5,17H,(H3,16,18,19)
InChIKeyGOYKPTVODBAOPR-UHFFFAOYSA-N
XLogP3.59
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine?
The IUPAC name of 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine (CID 71575657) is 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine?
The canonical SMILES for 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine is Nc1nc2c([N+](=O)[O-])c(Nc3cc(F)cc(Cl)c3)ccc2[nH]1.
What is the InChIKey of 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine?
The InChIKey is GOYKPTVODBAOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O2/c14-6-3-7(15)5-8(4-6)17-10-2-1-9-11(12(10)20(21)22)19-13(16)18-9/h1-5,17H,(H3,16,18,19).
What are the key properties of 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine?
5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine has a molecular weight of 321.70 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine is sourced from PubChem (CID 71575657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).