N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide

C12H9BrN2O — CID 877195

IUPACN-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide
SMILES[O-]/[N+](=C/c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O/c13-11-3-5-12(6-4-11)15(16)9-10-2-1-7-14-8-10/h1-9H/b15-9+
InChIKeySZSQCHUSFQKHOD-OQLLNIDSSA-N
MW277.12 g/mol
LogP3.11
Rot. Bonds2

About N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide

N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide (PubChem CID 877195) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide
PubChem CID877195
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC NameN-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide
SMILES[O-]/[N+](=C/c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O/c13-11-3-5-12(6-4-11)15(16)9-10-2-1-7-14-8-10/h1-9H/b15-9+
InChIKeySZSQCHUSFQKHOD-OQLLNIDSSA-N
XLogP3.11
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.11
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 N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide?
The IUPAC name of N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide (CID 877195) is N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide.
What is the SMILES notation for N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide?
The canonical SMILES for N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide is [O-]/[N+](=C/c1cccnc1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide?
The InChIKey is SZSQCHUSFQKHOD-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H9BrN2O/c13-11-3-5-12(6-4-11)15(16)9-10-2-1-7-14-8-10/h1-9H/b15-9+.
What are the key properties of N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide?
N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide has a molecular weight of 277.12 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-pyridin-3-ylmethanimine oxide is sourced from PubChem (CID 877195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).