3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile

C16H14N2O4 — CID 8978383

IUPAC3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1O[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c1-11(13-4-3-5-14(9-13)18(19)20)22-15-7-6-12(10-17)8-16(15)21-2/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyMUSQSTPKVHJHLX-LLVKDONJSA-N
MW298.30 g/mol
LogP3.62
Rot. Bonds5

About 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile

3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile (PubChem CID 8978383) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
PubChem CID8978383
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1O[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c1-11(13-4-3-5-14(9-13)18(19)20)22-15-7-6-12(10-17)8-16(15)21-2/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyMUSQSTPKVHJHLX-LLVKDONJSA-N
XLogP3.62
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7757422
4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile
CID 61261287
[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8854837
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
1-[1-(3-chlorophenyl)ethoxy]-2-fluoro-4-nitrobenzene
CID 174601704
(2R)-N-(3-cyanophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931796
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile (CID 8978383) is 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile is COc1cc(C#N)ccc1O[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile?
The InChIKey is MUSQSTPKVHJHLX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11(13-4-3-5-14(9-13)18(19)20)22-15-7-6-12(10-17)8-16(15)21-2/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile?
3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile has a molecular weight of 298.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile is sourced from PubChem (CID 8978383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).