4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile

C9H8N2O2 — CID 143376855

IUPAC4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2NO2)cc1
InChIInChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)12-6-9-11-13-9/h1-4,9,11H,6H2/t9-/m1/s1
InChIKeyMNFVUUUSEMAKNI-SECBINFHSA-N
MW176.17 g/mol
LogP0.80
Rot. Bonds3

About 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile

4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile (PubChem CID 143376855) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile
PubChem CID143376855
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2NO2)cc1
InChIInChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)12-6-9-11-13-9/h1-4,9,11H,6H2/t9-/m1/s1
InChIKeyMNFVUUUSEMAKNI-SECBINFHSA-N
XLogP0.80
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
CID 59791049
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
CID 173226911
4-[(6,6-dimethylmorpholin-2-yl)methoxy]benzonitrile
CID 114775943
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
CID 88918404
CID 88918404
4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile (CID 143376855) is 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile is N#Cc1ccc(OC[C@@H]2NO2)cc1.
What is the InChIKey of 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile?
The InChIKey is MNFVUUUSEMAKNI-SECBINFHSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)12-6-9-11-13-9/h1-4,9,11H,6H2/t9-/m1/s1.
What are the key properties of 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile?
4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-oxaziridin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 143376855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).