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

C10H8ClNO2 — CID 130564095

IUPAC3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H]2CO2)c(Cl)c1
InChIInChI=1S/C10H8ClNO2/c11-9-3-7(4-12)1-2-10(9)14-6-8-5-13-8/h1-3,8H,5-6H2/t8-/m1/s1
InChIKeyOEYXGBFQLQTSHM-MRVPVSSYSA-N
MW209.63 g/mol
LogP1.99
Rot. Bonds3

About 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile

3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile (PubChem CID 130564095) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
PubChem CID130564095
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H]2CO2)c(Cl)c1
InChIInChI=1S/C10H8ClNO2/c11-9-3-7(4-12)1-2-10(9)14-6-8-5-13-8/h1-3,8H,5-6H2/t8-/m1/s1
InChIKeyOEYXGBFQLQTSHM-MRVPVSSYSA-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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Related Compounds

3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 10774786
3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
CID 114197110
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorobenzonitrile
CID 79552038
2-[[2-chloro-4-[2-(3-chloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 163950191
4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
CID 60561510
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile (CID 130564095) is 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile is N#Cc1ccc(OC[C@H]2CO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
The InChIKey is OEYXGBFQLQTSHM-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c11-9-3-7(4-12)1-2-10(9)14-6-8-5-13-8/h1-3,8H,5-6H2/t8-/m1/s1.
What are the key properties of 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile?
3-chloro-4-[[(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 3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 130564095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).