3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole

C19H13BrN4O3 — CID 23725438

IUPAC3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole
SMILESCc1onc(-c2cccc(Br)c2)c1-c1cn(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C19H13BrN4O3/c1-12-18(19(22-27-12)13-3-2-4-14(20)9-13)17-10-23(11-21-17)15-5-7-16(8-6-15)24(25)26/h2-11H,1H3
InChIKeyCENLWIVPCSGNHE-UHFFFAOYSA-N
MW425.24 g/mol
LogP5.17
Rot. Bonds4

About 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole

3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole (PubChem CID 23725438) has the molecular formula C19H13BrN4O3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole
PubChem CID23725438
Molecular FormulaC19H13BrN4O3
Molecular Weight425.24 g/mol
Exact Mass424.02
IUPAC Name3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole
SMILESCc1onc(-c2cccc(Br)c2)c1-c1cn(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C19H13BrN4O3/c1-12-18(19(22-27-12)13-3-2-4-14(20)9-13)17-10-23(11-21-17)15-5-7-16(8-6-15)24(25)26/h2-11H,1H3
InChIKeyCENLWIVPCSGNHE-UHFFFAOYSA-N
XLogP5.17
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.24
LogP ≤ 55.17
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 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole (CID 23725438) is 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole is Cc1onc(-c2cccc(Br)c2)c1-c1cn(-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole?
The InChIKey is CENLWIVPCSGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O3/c1-12-18(19(22-27-12)13-3-2-4-14(20)9-13)17-10-23(11-21-17)15-5-7-16(8-6-15)24(25)26/h2-11H,1H3.
What are the key properties of 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole?
3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole has a molecular weight of 425.24 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-methyl-4-[1-(4-nitrophenyl)imidazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 23725438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).