1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide

C9H12BrNO2 — CID 56946164

IUPAC1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(Br)o1
InChIInChI=1S/C9H12BrNO2/c1-9(2,3)11(12)6-7-4-5-8(10)13-7/h4-6H,1-3H3/b11-6-
InChIKeyFDXTZJLIUOCHQX-WDZFZDKYSA-N
MW246.10 g/mol
LogP2.77
Rot. Bonds1

About 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide

1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide (PubChem CID 56946164) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide
PubChem CID56946164
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(Br)o1
InChIInChI=1S/C9H12BrNO2/c1-9(2,3)11(12)6-7-4-5-8(10)13-7/h4-6H,1-3H3/b11-6-
InChIKeyFDXTZJLIUOCHQX-WDZFZDKYSA-N
XLogP2.77
TPSA39.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide (CID 56946164) is 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide?
The InChIKey is FDXTZJLIUOCHQX-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-9(2,3)11(12)6-7-4-5-8(10)13-7/h4-6H,1-3H3/b11-6-.
What are the key properties of 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide?
1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide has a molecular weight of 246.10 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 56946164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).