(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine

C7H9BrN2O2 — CID 135603610

IUPAC(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine
SMILESCCC/C(=N\O)c1cc(Br)no1
InChIInChI=1S/C7H9BrN2O2/c1-2-3-5(9-11)6-4-7(8)10-12-6/h4,11H,2-3H2,1H3/b9-5+
InChIKeyITQQXQLEWSGILA-WEVVVXLNSA-N
MW233.06 g/mol
LogP2.42
Rot. Bonds3

About (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine

(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine (PubChem CID 135603610) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine
PubChem CID135603610
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine
SMILESCCC/C(=N\O)c1cc(Br)no1
InChIInChI=1S/C7H9BrN2O2/c1-2-3-5(9-11)6-4-7(8)10-12-6/h4,11H,2-3H2,1H3/b9-5+
InChIKeyITQQXQLEWSGILA-WEVVVXLNSA-N
XLogP2.42
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine (CID 135603610) is (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine is CCC/C(=N\O)c1cc(Br)no1.
What is the InChIKey of (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine?
The InChIKey is ITQQXQLEWSGILA-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-2-3-5(9-11)6-4-7(8)10-12-6/h4,11H,2-3H2,1H3/b9-5+.
What are the key properties of (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine?
(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine has a molecular weight of 233.06 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine is sourced from PubChem (CID 135603610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).