2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile

C17H16N2O3 — CID 82139986

IUPAC2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
SMILESCCOc1ccc(C(C#N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O3/c1-2-22-17-9-5-14(6-10-17)15(12-18)11-13-3-7-16(8-4-13)19(20)21/h3-10,15H,2,11H2,1H3
InChIKeyDPOFVXLQRQFUJF-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.84
Rot. Bonds6

About 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile

2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile (PubChem CID 82139986) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
PubChem CID82139986
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
SMILESCCOc1ccc(C(C#N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O3/c1-2-22-17-9-5-14(6-10-17)15(12-18)11-13-3-7-16(8-4-13)19(20)21/h3-10,15H,2,11H2,1H3
InChIKeyDPOFVXLQRQFUJF-UHFFFAOYSA-N
XLogP3.84
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.84
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-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile
CID 82137370
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile (CID 82139986) is 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile is CCOc1ccc(C(C#N)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile?
The InChIKey is DPOFVXLQRQFUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-22-17-9-5-14(6-10-17)15(12-18)11-13-3-7-16(8-4-13)19(20)21/h3-10,15H,2,11H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile?
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile has a molecular weight of 296.33 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 82139986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).