2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole

C16H9BrClN3O — CID 174979883

IUPAC2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole
SMILESClCc1coc(-c2cccc3nc4cccc(Br)c4nc23)n1
InChIInChI=1S/C16H9BrClN3O/c17-11-4-2-6-13-15(11)21-14-10(3-1-5-12(14)20-13)16-19-9(7-18)8-22-16/h1-6,8H,7H2
InChIKeyCEUQEZOAGALWSJ-UHFFFAOYSA-N
MW374.63 g/mol
LogP4.94
Rot. Bonds2

About 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole

2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole (PubChem CID 174979883) has the molecular formula C16H9BrClN3O and a molecular weight of 374.63 g/mol. Its IUPAC name is 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole
PubChem CID174979883
Molecular FormulaC16H9BrClN3O
Molecular Weight374.63 g/mol
Exact Mass372.96
IUPAC Name2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole
SMILESClCc1coc(-c2cccc3nc4cccc(Br)c4nc23)n1
InChIInChI=1S/C16H9BrClN3O/c17-11-4-2-6-13-15(11)21-14-10(3-1-5-12(14)20-13)16-19-9(7-18)8-22-16/h1-6,8H,7H2
InChIKeyCEUQEZOAGALWSJ-UHFFFAOYSA-N
XLogP4.94
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole?
The IUPAC name of 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole (CID 174979883) is 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole is ClCc1coc(-c2cccc3nc4cccc(Br)c4nc23)n1.
What is the InChIKey of 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole?
The InChIKey is CEUQEZOAGALWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClN3O/c17-11-4-2-6-13-15(11)21-14-10(3-1-5-12(14)20-13)16-19-9(7-18)8-22-16/h1-6,8H,7H2.
What are the key properties of 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole?
2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole has a molecular weight of 374.63 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 174979883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).