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

C16H14N2O2 — CID 82139969

IUPAC2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
SMILESCc1ccc(C(C#N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N2O2/c1-12-2-6-14(7-3-12)15(11-17)10-13-4-8-16(9-5-13)18(19)20/h2-9,15H,10H2,1H3
InChIKeyMRFKKEJTOHPFPE-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.75
Rot. Bonds4

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

2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile (PubChem CID 82139969) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
PubChem CID82139969
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
SMILESCc1ccc(C(C#N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N2O2/c1-12-2-6-14(7-3-12)15(11-17)10-13-4-8-16(9-5-13)18(19)20/h2-9,15H,10H2,1H3
InChIKeyMRFKKEJTOHPFPE-UHFFFAOYSA-N
XLogP3.75
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile (CID 82139969) is 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile is Cc1ccc(C(C#N)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile?
The InChIKey is MRFKKEJTOHPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-12-2-6-14(7-3-12)15(11-17)10-13-4-8-16(9-5-13)18(19)20/h2-9,15H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile?
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile has a molecular weight of 266.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 82139969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).