2-(4-isocyano-3-methoxyphenyl)oxirane

C10H9NO2 — CID 59568685

IUPAC2-(4-isocyano-3-methoxyphenyl)oxirane
SMILES[C-]#[N+]c1ccc(C2CO2)cc1OC
InChIInChI=1S/C10H9NO2/c1-11-8-4-3-7(10-6-13-10)5-9(8)12-2/h3-5,10H,6H2,2H3
InChIKeySZCVFNGODIFEOR-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.32
Rot. Bonds2

About 2-(4-isocyano-3-methoxyphenyl)oxirane

2-(4-isocyano-3-methoxyphenyl)oxirane (PubChem CID 59568685) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(4-isocyano-3-methoxyphenyl)oxirane.

Molecular Properties

Compound Name2-(4-isocyano-3-methoxyphenyl)oxirane
PubChem CID59568685
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(4-isocyano-3-methoxyphenyl)oxirane
SMILES[C-]#[N+]c1ccc(C2CO2)cc1OC
InChIInChI=1S/C10H9NO2/c1-11-8-4-3-7(10-6-13-10)5-9(8)12-2/h3-5,10H,6H2,2H3
InChIKeySZCVFNGODIFEOR-UHFFFAOYSA-N
XLogP2.32
TPSA26.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-isocyano-3-methoxyphenyl)oxirane?
The IUPAC name of 2-(4-isocyano-3-methoxyphenyl)oxirane (CID 59568685) is 2-(4-isocyano-3-methoxyphenyl)oxirane.
What is the SMILES notation for 2-(4-isocyano-3-methoxyphenyl)oxirane?
The canonical SMILES for 2-(4-isocyano-3-methoxyphenyl)oxirane is [C-]#[N+]c1ccc(C2CO2)cc1OC.
What is the InChIKey of 2-(4-isocyano-3-methoxyphenyl)oxirane?
The InChIKey is SZCVFNGODIFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-11-8-4-3-7(10-6-13-10)5-9(8)12-2/h3-5,10H,6H2,2H3.
What are the key properties of 2-(4-isocyano-3-methoxyphenyl)oxirane?
2-(4-isocyano-3-methoxyphenyl)oxirane has a molecular weight of 175.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-3-methoxyphenyl)oxirane is sourced from PubChem (CID 59568685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).