2-[1-(3-nitrophenyl)ethoxy]benzonitrile

C15H12N2O3 — CID 18090993

IUPAC2-[1-(3-nitrophenyl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3/c1-11(12-6-4-7-14(9-12)17(18)19)20-15-8-3-2-5-13(15)10-16/h2-9,11H,1H3
InChIKeyHAWSULQVJMIUPP-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.61
Rot. Bonds4

About 2-[1-(3-nitrophenyl)ethoxy]benzonitrile

2-[1-(3-nitrophenyl)ethoxy]benzonitrile (PubChem CID 18090993) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[1-(3-nitrophenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[1-(3-nitrophenyl)ethoxy]benzonitrile
PubChem CID18090993
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-[1-(3-nitrophenyl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3/c1-11(12-6-4-7-14(9-12)17(18)19)20-15-8-3-2-5-13(15)10-16/h2-9,11H,1H3
InChIKeyHAWSULQVJMIUPP-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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

3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
CID 8978383
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8854837
1-[1-(3-chlorophenyl)ethoxy]-2-fluoro-4-nitrobenzene
CID 174601704
1-(3-nitrophenyl)ethyl sulfite
CID 174614635
(2S)-2-(2-cyanophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7382527
(2R)-2-(2-cyanophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2565716
2-(2-cyanophenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 60528472
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrophenyl)ethoxy]benzonitrile?
The IUPAC name of 2-[1-(3-nitrophenyl)ethoxy]benzonitrile (CID 18090993) is 2-[1-(3-nitrophenyl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[1-(3-nitrophenyl)ethoxy]benzonitrile?
The canonical SMILES for 2-[1-(3-nitrophenyl)ethoxy]benzonitrile is CC(Oc1ccccc1C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3-nitrophenyl)ethoxy]benzonitrile?
The InChIKey is HAWSULQVJMIUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-11(12-6-4-7-14(9-12)17(18)19)20-15-8-3-2-5-13(15)10-16/h2-9,11H,1H3.
What are the key properties of 2-[1-(3-nitrophenyl)ethoxy]benzonitrile?
2-[1-(3-nitrophenyl)ethoxy]benzonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrophenyl)ethoxy]benzonitrile is sourced from PubChem (CID 18090993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).