2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole

C21H13N3O2 — CID 4568582

IUPAC2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C21H13N3O2/c25-24(26)18-12-6-5-11-17(18)21-22-19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(19)23-21/h1-12H,(H,22,23)
InChIKeyDLAAKPOAAYYMIX-UHFFFAOYSA-N
MW339.35 g/mol
LogP5.44
Rot. Bonds2

About 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole

2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 4568582) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
PubChem CID4568582
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
SMILESO=[N+]([O-])c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C21H13N3O2/c25-24(26)18-12-6-5-11-17(18)21-22-19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(19)23-21/h1-12H,(H,22,23)
InChIKeyDLAAKPOAAYYMIX-UHFFFAOYSA-N
XLogP5.44
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole (CID 4568582) is 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole is O=[N+]([O-])c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1.
What is the InChIKey of 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
The InChIKey is DLAAKPOAAYYMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c25-24(26)18-12-6-5-11-17(18)21-22-19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(19)23-21/h1-12H,(H,22,23).
What are the key properties of 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole?
2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 339.35 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 4568582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).