1-bromo-4-(1-nitroethyl)benzene

C8H8BrNO2 — CID 88995259

IUPAC1-bromo-4-(1-nitroethyl)benzene
SMILESCC(c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO2/c1-6(10(11)12)7-2-4-8(9)5-3-7/h2-6H,1H3
InChIKeyFCZPMJHVTRTFNP-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.79
Rot. Bonds2

About 1-bromo-4-(1-nitroethyl)benzene

1-bromo-4-(1-nitroethyl)benzene (PubChem CID 88995259) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-bromo-4-(1-nitroethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-nitroethyl)benzene
PubChem CID88995259
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-bromo-4-(1-nitroethyl)benzene
SMILESCC(c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO2/c1-6(10(11)12)7-2-4-8(9)5-3-7/h2-6H,1H3
InChIKeyFCZPMJHVTRTFNP-UHFFFAOYSA-N
XLogP2.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.79
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-bromo-4-(1-nitroethyl)benzene?
The IUPAC name of 1-bromo-4-(1-nitroethyl)benzene (CID 88995259) is 1-bromo-4-(1-nitroethyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-nitroethyl)benzene?
The canonical SMILES for 1-bromo-4-(1-nitroethyl)benzene is CC(c1ccc(Br)cc1)[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-(1-nitroethyl)benzene?
The InChIKey is FCZPMJHVTRTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-6(10(11)12)7-2-4-8(9)5-3-7/h2-6H,1H3.
What are the key properties of 1-bromo-4-(1-nitroethyl)benzene?
1-bromo-4-(1-nitroethyl)benzene has a molecular weight of 230.06 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-nitroethyl)benzene is sourced from PubChem (CID 88995259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).