3-(4-isocyanophenyl)-3-methyloxetane

C11H11NO — CID 58538685

IUPAC3-(4-isocyanophenyl)-3-methyloxetane
SMILES[C-]#[N+]c1ccc(C2(C)COC2)cc1
InChIInChI=1S/C11H11NO/c1-11(7-13-8-11)9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,1H3
InChIKeyOCWJKEPEPPQMLT-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.53
Rot. Bonds1

About 3-(4-isocyanophenyl)-3-methyloxetane

3-(4-isocyanophenyl)-3-methyloxetane (PubChem CID 58538685) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(4-isocyanophenyl)-3-methyloxetane.

Molecular Properties

Compound Name3-(4-isocyanophenyl)-3-methyloxetane
PubChem CID58538685
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-(4-isocyanophenyl)-3-methyloxetane
SMILES[C-]#[N+]c1ccc(C2(C)COC2)cc1
InChIInChI=1S/C11H11NO/c1-11(7-13-8-11)9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,1H3
InChIKeyOCWJKEPEPPQMLT-UHFFFAOYSA-N
XLogP2.53
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanophenyl)-3-methyloxetane?
The IUPAC name of 3-(4-isocyanophenyl)-3-methyloxetane (CID 58538685) is 3-(4-isocyanophenyl)-3-methyloxetane.
What is the SMILES notation for 3-(4-isocyanophenyl)-3-methyloxetane?
The canonical SMILES for 3-(4-isocyanophenyl)-3-methyloxetane is [C-]#[N+]c1ccc(C2(C)COC2)cc1.
What is the InChIKey of 3-(4-isocyanophenyl)-3-methyloxetane?
The InChIKey is OCWJKEPEPPQMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-11(7-13-8-11)9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,1H3.
What are the key properties of 3-(4-isocyanophenyl)-3-methyloxetane?
3-(4-isocyanophenyl)-3-methyloxetane has a molecular weight of 173.21 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanophenyl)-3-methyloxetane is sourced from PubChem (CID 58538685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).