(2-bromo-2-nitroethyl)benzene

C8H8BrNO2 — CID 11276267

IUPAC(2-bromo-2-nitroethyl)benzene
SMILESO=[N+]([O-])C(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyGDPOKWSWUKGVJD-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.23
Rot. Bonds3

About (2-bromo-2-nitroethyl)benzene

(2-bromo-2-nitroethyl)benzene (PubChem CID 11276267) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is (2-bromo-2-nitroethyl)benzene.

Molecular Properties

Compound Name(2-bromo-2-nitroethyl)benzene
PubChem CID11276267
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name(2-bromo-2-nitroethyl)benzene
SMILESO=[N+]([O-])C(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyGDPOKWSWUKGVJD-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 (2-bromo-2-nitroethyl)benzene?
The IUPAC name of (2-bromo-2-nitroethyl)benzene (CID 11276267) is (2-bromo-2-nitroethyl)benzene.
What is the SMILES notation for (2-bromo-2-nitroethyl)benzene?
The canonical SMILES for (2-bromo-2-nitroethyl)benzene is O=[N+]([O-])C(Br)Cc1ccccc1.
What is the InChIKey of (2-bromo-2-nitroethyl)benzene?
The InChIKey is GDPOKWSWUKGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (2-bromo-2-nitroethyl)benzene?
(2-bromo-2-nitroethyl)benzene has a molecular weight of 230.06 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-nitroethyl)benzene is sourced from PubChem (CID 11276267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).