1-(4-chlorophenyl)-4-nitrobenzene

C12H8ClNO2 — CID 22613

IUPAC1-(4-chlorophenyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H8ClNO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H
InChIKeyHKWAORHMKKVNIB-UHFFFAOYSA-N
MW233.65 g/mol
LogP3.92
Rot. Bonds2

About 1-(4-chlorophenyl)-4-nitrobenzene

1-(4-chlorophenyl)-4-nitrobenzene (PubChem CID 22613) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-nitrobenzene
PubChem CID22613
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name1-(4-chlorophenyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H8ClNO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H
InChIKeyHKWAORHMKKVNIB-UHFFFAOYSA-N
XLogP3.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
2-Chloro-4-nitrotoluene
CID 8491
4,4'-Dinitro-1,1'-biphenyl
CID 15216
2-Nitrobiphenyl
CID 6829
4-Nitrostilbene
CID 639659
1,2-Bis(4-nitrophenyl)ethane
CID 69776
4-Amino-4'-chlorodiphenyl
CID 8675
4-Amino-4'-nitrobiphenyl
CID 14593
4-Iodo-4'-nitro-1,1'-biphenyl
CID 120142
Benzene, 4-chloro-1-methyl-2-nitro-
CID 6975
4-Chloro-3-nitrotoluene
CID 6976
Benzene, 1,1'-methylenebis(4-nitro-
CID 15753

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)-4-nitrobenzene (CID 22613) is 1-(4-chlorophenyl)-4-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-4-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-nitrobenzene?
The InChIKey is HKWAORHMKKVNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H.
What are the key properties of 1-(4-chlorophenyl)-4-nitrobenzene?
1-(4-chlorophenyl)-4-nitrobenzene has a molecular weight of 233.65 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-nitrobenzene is sourced from PubChem (CID 22613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).