(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile

C15H12N2O3 — CID 124674572

IUPAC(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile
SMILESC[C@@H](C#N)Oc1ccccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O3/c1-11(10-16)20-15-5-3-2-4-14(15)12-6-8-13(9-7-12)17(18)19/h2-9,11H,1H3/t11-/m0/s1
InChIKeyWWKWMPLWLPOJOI-NSHDSACASA-N
MW268.27 g/mol
LogP3.55
Rot. Bonds4

About (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile

(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile (PubChem CID 124674572) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile
PubChem CID124674572
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile
SMILESC[C@@H](C#N)Oc1ccccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O3/c1-11(10-16)20-15-5-3-2-4-14(15)12-6-8-13(9-7-12)17(18)19/h2-9,11H,1H3/t11-/m0/s1
InChIKeyWWKWMPLWLPOJOI-NSHDSACASA-N
XLogP3.55
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
2-(2-nitrophenoxy)propanenitrile
CID 60625801
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
CID 67843561
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
(2R)-2-[2-(3-hydroxyphenyl)phenoxy]propanenitrile
CID 129385673
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
2-(1-cyanoethoxy)benzonitrile
CID 60644293
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile?
The IUPAC name of (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile (CID 124674572) is (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile.
What is the SMILES notation for (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile?
The canonical SMILES for (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile is C[C@@H](C#N)Oc1ccccc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile?
The InChIKey is WWKWMPLWLPOJOI-NSHDSACASA-N. The full InChI is InChI=1S/C15H12N2O3/c1-11(10-16)20-15-5-3-2-4-14(15)12-6-8-13(9-7-12)17(18)19/h2-9,11H,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile?
(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile has a molecular weight of 268.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile is sourced from PubChem (CID 124674572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).