3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile

C16H14N2O4 — CID 133478052

IUPAC3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
SMILESCOCCc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-21-9-8-12-2-5-14(6-3-12)22-16-10-13(11-17)4-7-15(16)18(19)20/h2-7,10H,8-9H2,1H3
InChIKeyQNXDYVDMRQZEGF-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.45
Rot. Bonds6

About 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile

3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile (PubChem CID 133478052) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
PubChem CID133478052
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
SMILESCOCCc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-21-9-8-12-2-5-14(6-3-12)22-16-10-13(11-17)4-7-15(16)18(19)20/h2-7,10H,8-9H2,1H3
InChIKeyQNXDYVDMRQZEGF-UHFFFAOYSA-N
XLogP3.45
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.45
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'}

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Related Compounds

3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
CID 107663140
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile
CID 133478061
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
CID 107713623
6-[4-(2-methoxyethyl)phenoxy]pyridine-3-carbonitrile
CID 43244931
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile (CID 133478052) is 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile is COCCc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile?
The InChIKey is QNXDYVDMRQZEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-9-8-12-2-5-14(6-3-12)22-16-10-13(11-17)4-7-15(16)18(19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile?
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile has a molecular weight of 298.30 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile is sourced from PubChem (CID 133478052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).