2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile

C18H16N2O2 — CID 4301261

IUPAC2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N2O2/c1-13(2)15-8-6-14(7-9-15)10-17(12-19)16-4-3-5-18(11-16)20(21)22/h3-11,13H,1-2H3
InChIKeyKGPHPPLHVDEEMU-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.78
Rot. Bonds4

About 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile

2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (PubChem CID 4301261) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
PubChem CID4301261
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N2O2/c1-13(2)15-8-6-14(7-9-15)10-17(12-19)16-4-3-5-18(11-16)20(21)22/h3-11,13H,1-2H3
InChIKeyKGPHPPLHVDEEMU-UHFFFAOYSA-N
XLogP4.78
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549123
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202721
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3989713
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (CID 4301261) is 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is CC(C)c1ccc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The InChIKey is KGPHPPLHVDEEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13(2)15-8-6-14(7-9-15)10-17(12-19)16-4-3-5-18(11-16)20(21)22/h3-11,13H,1-2H3.
What are the key properties of 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile has a molecular weight of 292.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).