4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile

C23H22N2O2 — CID 118727000

IUPAC4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile
SMILESN#Cc1ccc(C23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)cc1
InChIInChI=1S/C23H22N2O2/c24-14-16-1-3-19(4-2-16)22-10-17-9-18(11-22)13-23(12-17,15-22)20-5-7-21(8-6-20)25(26)27/h1-8,17-18H,9-13,15H2
InChIKeyZCQIJZCCPGBHMZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.26
Rot. Bonds3

About 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile

4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile (PubChem CID 118727000) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile
PubChem CID118727000
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile
SMILESN#Cc1ccc(C23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)cc1
InChIInChI=1S/C23H22N2O2/c24-14-16-1-3-19(4-2-16)22-10-17-9-18(11-22)13-23(12-17,15-22)20-5-7-21(8-6-20)25(26)27/h1-8,17-18H,9-13,15H2
InChIKeyZCQIJZCCPGBHMZ-UHFFFAOYSA-N
XLogP5.26
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile?
The IUPAC name of 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile (CID 118727000) is 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile?
The canonical SMILES for 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile is N#Cc1ccc(C23CC4CC(C2)CC(c2ccc([N+](=O)[O-])cc2)(C4)C3)cc1.
What is the InChIKey of 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile?
The InChIKey is ZCQIJZCCPGBHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c24-14-16-1-3-19(4-2-16)22-10-17-9-18(11-22)13-23(12-17,15-22)20-5-7-21(8-6-20)25(26)27/h1-8,17-18H,9-13,15H2.
What are the key properties of 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile?
4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile has a molecular weight of 358.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)-1-adamantyl]benzonitrile is sourced from PubChem (CID 118727000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).