N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide

C11H8ClN3O — CID 88776999

IUPACN-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide
SMILES[O-][N+](=Cc1cncnc1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O/c12-10-1-3-11(4-2-10)15(16)7-9-5-13-8-14-6-9/h1-8H
InChIKeyPREHHOUMCIETDV-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.39
Rot. Bonds2

About N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide

N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide (PubChem CID 88776999) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide
PubChem CID88776999
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC NameN-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide
SMILES[O-][N+](=Cc1cncnc1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O/c12-10-1-3-11(4-2-10)15(16)7-9-5-13-8-14-6-9/h1-8H
InChIKeyPREHHOUMCIETDV-UHFFFAOYSA-N
XLogP2.39
TPSA51.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide?
The IUPAC name of N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide (CID 88776999) is N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide.
What is the SMILES notation for N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide?
The canonical SMILES for N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide is [O-][N+](=Cc1cncnc1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide?
The InChIKey is PREHHOUMCIETDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c12-10-1-3-11(4-2-10)15(16)7-9-5-13-8-14-6-9/h1-8H.
What are the key properties of N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide?
N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide has a molecular weight of 233.66 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-pyrimidin-5-ylmethanimine oxide is sourced from PubChem (CID 88776999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).