2-(4-isocyanophenyl)-2-methyloxirane

C10H9NO — CID 123674399

IUPAC2-(4-isocyanophenyl)-2-methyloxirane
SMILES[C-]#[N+]c1ccc(C2(C)CO2)cc1
InChIInChI=1S/C10H9NO/c1-10(7-12-10)8-3-5-9(11-2)6-4-8/h3-6H,7H2,1H3
InChIKeyBSVULGUOYWSPAM-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.48
Rot. Bonds1

About 2-(4-isocyanophenyl)-2-methyloxirane

2-(4-isocyanophenyl)-2-methyloxirane (PubChem CID 123674399) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(4-isocyanophenyl)-2-methyloxirane
PubChem CID123674399
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name2-(4-isocyanophenyl)-2-methyloxirane
SMILES[C-]#[N+]c1ccc(C2(C)CO2)cc1
InChIInChI=1S/C10H9NO/c1-10(7-12-10)8-3-5-9(11-2)6-4-8/h3-6H,7H2,1H3
InChIKeyBSVULGUOYWSPAM-UHFFFAOYSA-N
XLogP2.48
TPSA16.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)-2-methyloxirane?
The IUPAC name of 2-(4-isocyanophenyl)-2-methyloxirane (CID 123674399) is 2-(4-isocyanophenyl)-2-methyloxirane.
What is the SMILES notation for 2-(4-isocyanophenyl)-2-methyloxirane?
The canonical SMILES for 2-(4-isocyanophenyl)-2-methyloxirane is [C-]#[N+]c1ccc(C2(C)CO2)cc1.
What is the InChIKey of 2-(4-isocyanophenyl)-2-methyloxirane?
The InChIKey is BSVULGUOYWSPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-10(7-12-10)8-3-5-9(11-2)6-4-8/h3-6H,7H2,1H3.
What are the key properties of 2-(4-isocyanophenyl)-2-methyloxirane?
2-(4-isocyanophenyl)-2-methyloxirane has a molecular weight of 159.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanophenyl)-2-methyloxirane is sourced from PubChem (CID 123674399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).