1-nitroethylbenzene

C8H9NO2 — CID 23618

IUPAC1-nitroethylbenzene
SMILESCC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGJOVHPKYFFGKCY-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.02
Rot. Bonds2

About 1-nitroethylbenzene

1-nitroethylbenzene (PubChem CID 23618) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-nitroethylbenzene.

Molecular Properties

Compound Name1-nitroethylbenzene
PubChem CID23618
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-nitroethylbenzene
SMILESCC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGJOVHPKYFFGKCY-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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-nitroethylbenzene?
The IUPAC name of 1-nitroethylbenzene (CID 23618) is 1-nitroethylbenzene.
What is the SMILES notation for 1-nitroethylbenzene?
The canonical SMILES for 1-nitroethylbenzene is CC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-nitroethylbenzene?
The InChIKey is GJOVHPKYFFGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-nitroethylbenzene?
1-nitroethylbenzene has a molecular weight of 151.16 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethylbenzene is sourced from PubChem (CID 23618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).