1-(4-cyanophenyl)-N-methylmethanimine oxide

C9H8N2O — CID 3036337

IUPAC1-(4-cyanophenyl)-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C\c1ccc(C#N)cc1
InChIInChI=1S/C9H8N2O/c1-11(12)7-9-4-2-8(6-10)3-5-9/h2-5,7H,1H3/b11-7+
InChIKeyFFCBANXLHSMECF-YRNVUSSQSA-N
MW160.18 g/mol
LogP1.12
Rot. Bonds1

About 1-(4-cyanophenyl)-N-methylmethanimine oxide

1-(4-cyanophenyl)-N-methylmethanimine oxide (PubChem CID 3036337) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-methylmethanimine oxide
PubChem CID3036337
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name1-(4-cyanophenyl)-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C\c1ccc(C#N)cc1
InChIInChI=1S/C9H8N2O/c1-11(12)7-9-4-2-8(6-10)3-5-9/h2-5,7H,1H3/b11-7+
InChIKeyFFCBANXLHSMECF-YRNVUSSQSA-N
XLogP1.12
TPSA49.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.12
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-(4-cyanophenyl)-N-methylmethanimine oxide?
The IUPAC name of 1-(4-cyanophenyl)-N-methylmethanimine oxide (CID 3036337) is 1-(4-cyanophenyl)-N-methylmethanimine oxide.
What is the SMILES notation for 1-(4-cyanophenyl)-N-methylmethanimine oxide?
The canonical SMILES for 1-(4-cyanophenyl)-N-methylmethanimine oxide is C/[N+]([O-])=C\c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-N-methylmethanimine oxide?
The InChIKey is FFCBANXLHSMECF-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H8N2O/c1-11(12)7-9-4-2-8(6-10)3-5-9/h2-5,7H,1H3/b11-7+.
What are the key properties of 1-(4-cyanophenyl)-N-methylmethanimine oxide?
1-(4-cyanophenyl)-N-methylmethanimine oxide has a molecular weight of 160.18 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-N-methylmethanimine oxide is sourced from PubChem (CID 3036337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).