4-(4-nitrophenyl)benzonitrile

C13H8N2O2 — CID 5200108

IUPAC4-(4-nitrophenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H8N2O2/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17/h1-8H
InChIKeyQHWXJDVNOZETQM-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.13
Rot. Bonds2

About 4-(4-nitrophenyl)benzonitrile

4-(4-nitrophenyl)benzonitrile (PubChem CID 5200108) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-(4-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-nitrophenyl)benzonitrile
PubChem CID5200108
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name4-(4-nitrophenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H8N2O2/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17/h1-8H
InChIKeyQHWXJDVNOZETQM-UHFFFAOYSA-N
XLogP3.13
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.13
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

4-Nitro-1,1'-biphenyl
CID 7114
4,4'-Dinitro-1,1'-biphenyl
CID 15216
2-Nitrobiphenyl
CID 6829
2,2'-Dinitrobibenzyl
CID 28168
p-Nitrophenylacetonitrile
CID 68386
o-Nitrobenzonitrile
CID 11922
3-Nitrobenzonitrile
CID 12079
4-Nitrostilbene
CID 639659
1,2-Benzenedicarbonitrile, 4-nitro-
CID 97443
4-Nitrobenzonitrile
CID 12090
1,2-Bis(4-nitrophenyl)ethane
CID 69776
2-Nitrophenylacetonitrile
CID 11888

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)benzonitrile?
The IUPAC name of 4-(4-nitrophenyl)benzonitrile (CID 5200108) is 4-(4-nitrophenyl)benzonitrile.
What is the SMILES notation for 4-(4-nitrophenyl)benzonitrile?
The canonical SMILES for 4-(4-nitrophenyl)benzonitrile is N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)benzonitrile?
The InChIKey is QHWXJDVNOZETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17/h1-8H.
What are the key properties of 4-(4-nitrophenyl)benzonitrile?
4-(4-nitrophenyl)benzonitrile has a molecular weight of 224.22 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)benzonitrile is sourced from PubChem (CID 5200108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).