2-[(4-bromo-2-nitrophenoxy)methyl]oxirane

C9H8BrNO4 — CID 65430510

IUPAC2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
SMILESO=[N+]([O-])c1cc(Br)ccc1OCC1CO1
InChIInChI=1S/C9H8BrNO4/c10-6-1-2-9(8(3-6)11(12)13)15-5-7-4-14-7/h1-3,7H,4-5H2
InChIKeyZIOOFEORSRHZER-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.13
Rot. Bonds4

About 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane

2-[(4-bromo-2-nitrophenoxy)methyl]oxirane (PubChem CID 65430510) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
PubChem CID65430510
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
SMILESO=[N+]([O-])c1cc(Br)ccc1OCC1CO1
InChIInChI=1S/C9H8BrNO4/c10-6-1-2-9(8(3-6)11(12)13)15-5-7-4-14-7/h1-3,7H,4-5H2
InChIKeyZIOOFEORSRHZER-UHFFFAOYSA-N
XLogP2.13
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
CID 87657990
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane?
The IUPAC name of 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane (CID 65430510) is 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane?
The canonical SMILES for 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane is O=[N+]([O-])c1cc(Br)ccc1OCC1CO1.
What is the InChIKey of 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane?
The InChIKey is ZIOOFEORSRHZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-6-1-2-9(8(3-6)11(12)13)15-5-7-4-14-7/h1-3,7H,4-5H2.
What are the key properties of 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane?
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane has a molecular weight of 274.07 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenoxy)methyl]oxirane is sourced from PubChem (CID 65430510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).