1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide

C10H13BrN2O — CID 51346873

IUPAC1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccnc1Br
InChIInChI=1S/C10H13BrN2O/c1-10(2,3)13(14)7-8-5-4-6-12-9(8)11/h4-7H,1-3H3/b13-7-
InChIKeySOWLOFLJMRAJED-QPEQYQDCSA-N
MW257.13 g/mol
LogP2.57
Rot. Bonds1

About 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide

1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide (PubChem CID 51346873) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide
PubChem CID51346873
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccnc1Br
InChIInChI=1S/C10H13BrN2O/c1-10(2,3)13(14)7-8-5-4-6-12-9(8)11/h4-7H,1-3H3/b13-7-
InChIKeySOWLOFLJMRAJED-QPEQYQDCSA-N
XLogP2.57
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide (CID 51346873) is 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cccnc1Br.
What is the InChIKey of 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide?
The InChIKey is SOWLOFLJMRAJED-QPEQYQDCSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-10(2,3)13(14)7-8-5-4-6-12-9(8)11/h4-7H,1-3H3/b13-7-.
What are the key properties of 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide?
1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide has a molecular weight of 257.13 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-pyridinyl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 51346873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).