8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane

C17H12BBr3N4O2 — CID 123680050

IUPAC8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane
SMILESBrB(Br)Br.Cc1ccc2c(c1)nc1nc(-c3ccc([N+](=O)[O-])cc3)ccn12
InChIInChI=1S/C17H12N4O2.BBr3/c1-11-2-7-16-15(10-11)19-17-18-14(8-9-20(16)17)12-3-5-13(6-4-12)21(22)23;2-1(3)4/h2-10H,1H3;
InChIKeyHCAPZRCRVVDJEO-UHFFFAOYSA-N
MW554.83 g/mol
LogP5.92
Rot. Bonds2

About 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane

8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane (PubChem CID 123680050) has the molecular formula C17H12BBr3N4O2 and a molecular weight of 554.83 g/mol. Its IUPAC name is 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane.

Molecular Properties

Compound Name8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane
PubChem CID123680050
Molecular FormulaC17H12BBr3N4O2
Molecular Weight554.83 g/mol
Exact Mass551.86
IUPAC Name8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane
SMILESBrB(Br)Br.Cc1ccc2c(c1)nc1nc(-c3ccc([N+](=O)[O-])cc3)ccn12
InChIInChI=1S/C17H12N4O2.BBr3/c1-11-2-7-16-15(10-11)19-17-18-14(8-9-20(16)17)12-3-5-13(6-4-12)21(22)23;2-1(3)4/h2-10H,1H3;
InChIKeyHCAPZRCRVVDJEO-UHFFFAOYSA-N
XLogP5.92
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.83
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane?
The IUPAC name of 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane (CID 123680050) is 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane.
What is the SMILES notation for 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane?
The canonical SMILES for 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane is BrB(Br)Br.Cc1ccc2c(c1)nc1nc(-c3ccc([N+](=O)[O-])cc3)ccn12.
What is the InChIKey of 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane?
The InChIKey is HCAPZRCRVVDJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2.BBr3/c1-11-2-7-16-15(10-11)19-17-18-14(8-9-20(16)17)12-3-5-13(6-4-12)21(22)23;2-1(3)4/h2-10H,1H3;.
What are the key properties of 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane?
8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane has a molecular weight of 554.83 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-nitrophenyl)pyrimido[1,2-a]benzimidazole;tribromoborane is sourced from PubChem (CID 123680050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).