3-(4-bromo-2-nitrophenyl)oxetan-3-amine

C9H9BrN2O3 — CID 131359705

IUPAC3-(4-bromo-2-nitrophenyl)oxetan-3-amine
SMILESNC1(c2ccc(Br)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C9H9BrN2O3/c10-6-1-2-7(8(3-6)12(13)14)9(11)4-15-5-9/h1-3H,4-5,11H2
InChIKeyIXBPBNWWRXZLEQ-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.54
Rot. Bonds2

About 3-(4-bromo-2-nitrophenyl)oxetan-3-amine

3-(4-bromo-2-nitrophenyl)oxetan-3-amine (PubChem CID 131359705) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)oxetan-3-amine.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)oxetan-3-amine
PubChem CID131359705
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name3-(4-bromo-2-nitrophenyl)oxetan-3-amine
SMILESNC1(c2ccc(Br)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C9H9BrN2O3/c10-6-1-2-7(8(3-6)12(13)14)9(11)4-15-5-9/h1-3H,4-5,11H2
InChIKeyIXBPBNWWRXZLEQ-UHFFFAOYSA-N
XLogP1.54
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.54
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(5-bromo-2-chlorophenyl)oxetan-3-amine
CID 134828100
methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate
CID 67095182
4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
CID 61428106
1-[5-(4-bromo-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864731
4-bromo-1-[(4-bromo-2-nitrophenyl)diselanyl]-2-nitrobenzene
CID 140870774
5-bromo-2-nitroaniline;methane
CID 139511978
(4-bromo-2-nitrophenyl)urea
CID 54074030
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114382796
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)oxetan-3-amine?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)oxetan-3-amine (CID 131359705) is 3-(4-bromo-2-nitrophenyl)oxetan-3-amine.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)oxetan-3-amine?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)oxetan-3-amine is NC1(c2ccc(Br)cc2[N+](=O)[O-])COC1.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)oxetan-3-amine?
The InChIKey is IXBPBNWWRXZLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-6-1-2-7(8(3-6)12(13)14)9(11)4-15-5-9/h1-3H,4-5,11H2.
What are the key properties of 3-(4-bromo-2-nitrophenyl)oxetan-3-amine?
3-(4-bromo-2-nitrophenyl)oxetan-3-amine has a molecular weight of 273.09 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)oxetan-3-amine is sourced from PubChem (CID 131359705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).