1-ethyl-4-nitrobenzene

C8H9NO2 — CID 7480

IUPAC1-ethyl-4-nitrobenzene
SMILESCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKeyRESTWAHJFMZUIZ-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.16
Rot. Bonds2

About 1-ethyl-4-nitrobenzene

1-ethyl-4-nitrobenzene (PubChem CID 7480) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-ethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-ethyl-4-nitrobenzene
PubChem CID7480
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-ethyl-4-nitrobenzene
SMILESCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKeyRESTWAHJFMZUIZ-UHFFFAOYSA-N
XLogP2.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitrobenzene?
The IUPAC name of 1-ethyl-4-nitrobenzene (CID 7480) is 1-ethyl-4-nitrobenzene.
What is the SMILES notation for 1-ethyl-4-nitrobenzene?
The canonical SMILES for 1-ethyl-4-nitrobenzene is CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-4-nitrobenzene?
The InChIKey is RESTWAHJFMZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-4-nitrobenzene?
1-ethyl-4-nitrobenzene has a molecular weight of 151.16 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitrobenzene is sourced from PubChem (CID 7480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).