4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile

C10H8ClNO2 — CID 10774786

IUPAC4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OC[C@H]1CO1
InChIInChI=1S/C10H8ClNO2/c11-8-2-1-7(4-12)10(3-8)14-6-9-5-13-9/h1-3,9H,5-6H2/t9-/m1/s1
InChIKeyFRVJITQMIFCCGI-SECBINFHSA-N
MW209.63 g/mol
LogP1.99
Rot. Bonds3

About 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile

4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile (PubChem CID 10774786) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
PubChem CID10774786
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OC[C@H]1CO1
InChIInChI=1S/C10H8ClNO2/c11-8-2-1-7(4-12)10(3-8)14-6-9-5-13-9/h1-3,9H,5-6H2/t9-/m1/s1
InChIKeyFRVJITQMIFCCGI-SECBINFHSA-N
XLogP1.99
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile (CID 10774786) is 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile is N#Cc1ccc(Cl)cc1OC[C@H]1CO1.
What is the InChIKey of 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
The InChIKey is FRVJITQMIFCCGI-SECBINFHSA-N. The full InChI is InChI=1S/C10H8ClNO2/c11-8-2-1-7(4-12)10(3-8)14-6-9-5-13-9/h1-3,9H,5-6H2/t9-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile has a molecular weight of 209.63 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 10774786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).