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

C16H14N2O3 — CID 71721505

IUPAC3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
SMILESCOc1ccc(CC(C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-9,14H,10H2,1H3
InChIKeySENVQYOKXAKQPG-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds5

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

3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile (PubChem CID 71721505) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
PubChem CID71721505
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
SMILESCOc1ccc(CC(C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-9,14H,10H2,1H3
InChIKeySENVQYOKXAKQPG-UHFFFAOYSA-N
XLogP3.45
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.45
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-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile (CID 71721505) is 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile is COc1ccc(CC(C#N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile?
The InChIKey is SENVQYOKXAKQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-9,14H,10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile?
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile has a molecular weight of 282.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 71721505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).