6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C13H12BrN3O4 — CID 68545466

IUPAC6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OCC(OCc1cccc(Br)c1)C2
InChIInChI=1S/C13H12BrN3O4/c14-10-3-1-2-9(4-10)7-20-11-5-16-6-12(17(18)19)15-13(16)21-8-11/h1-4,6,11H,5,7-8H2
InChIKeyHQJKIKLKKVQFTL-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.53
Rot. Bonds4

About 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 68545466) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID68545466
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OCC(OCc1cccc(Br)c1)C2
InChIInChI=1S/C13H12BrN3O4/c14-10-3-1-2-9(4-10)7-20-11-5-16-6-12(17(18)19)15-13(16)21-8-11/h1-4,6,11H,5,7-8H2
InChIKeyHQJKIKLKKVQFTL-UHFFFAOYSA-N
XLogP2.53
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.53
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 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 68545466) is 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OCC(OCc1cccc(Br)c1)C2.
What is the InChIKey of 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is HQJKIKLKKVQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-10-3-1-2-9(4-10)7-20-11-5-16-6-12(17(18)19)15-13(16)21-8-11/h1-4,6,11H,5,7-8H2.
What are the key properties of 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 354.16 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 68545466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).