(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C15H16BrN3O4 — CID 122187611

IUPAC(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](CCOCc1ccc(Br)cc1)CC2
InChIInChI=1S/C15H16BrN3O4/c16-12-3-1-11(2-4-12)10-22-8-6-13-5-7-18-9-14(19(20)21)17-15(18)23-13/h1-4,9,13H,5-8,10H2/t13-/m1/s1
InChIKeyPMJOVYBFJVPQFF-CYBMUJFWSA-N
MW382.21 g/mol
LogP3.31
Rot. Bonds6

About (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 122187611) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID122187611
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)O[C@@H](CCOCc1ccc(Br)cc1)CC2
InChIInChI=1S/C15H16BrN3O4/c16-12-3-1-11(2-4-12)10-22-8-6-13-5-7-18-9-14(19(20)21)17-15(18)23-13/h1-4,9,13H,5-8,10H2/t13-/m1/s1
InChIKeyPMJOVYBFJVPQFF-CYBMUJFWSA-N
XLogP3.31
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 122187611) is (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)O[C@@H](CCOCc1ccc(Br)cc1)CC2.
What is the InChIKey of (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is PMJOVYBFJVPQFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c16-12-3-1-11(2-4-12)10-22-8-6-13-5-7-18-9-14(19(20)21)17-15(18)23-13/h1-4,9,13H,5-8,10H2/t13-/m1/s1.
What are the key properties of (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 382.21 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 122187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).