2-bromo-1,3-dimethyl-5-nitrobenzene

C8H8BrNO2 — CID 7022096

IUPAC2-bromo-1,3-dimethyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C8H8BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,1-2H3
InChIKeyMDIUQZPRHOZKMG-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.97
Rot. Bonds1

About 2-bromo-1,3-dimethyl-5-nitrobenzene

2-bromo-1,3-dimethyl-5-nitrobenzene (PubChem CID 7022096) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 2-bromo-1,3-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1,3-dimethyl-5-nitrobenzene
PubChem CID7022096
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name2-bromo-1,3-dimethyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C8H8BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,1-2H3
InChIKeyMDIUQZPRHOZKMG-UHFFFAOYSA-N
XLogP2.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.97
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 2-bromo-1,3-dimethyl-5-nitrobenzene?
The IUPAC name of 2-bromo-1,3-dimethyl-5-nitrobenzene (CID 7022096) is 2-bromo-1,3-dimethyl-5-nitrobenzene.
What is the SMILES notation for 2-bromo-1,3-dimethyl-5-nitrobenzene?
The canonical SMILES for 2-bromo-1,3-dimethyl-5-nitrobenzene is Cc1cc([N+](=O)[O-])cc(C)c1Br.
What is the InChIKey of 2-bromo-1,3-dimethyl-5-nitrobenzene?
The InChIKey is MDIUQZPRHOZKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,1-2H3.
What are the key properties of 2-bromo-1,3-dimethyl-5-nitrobenzene?
2-bromo-1,3-dimethyl-5-nitrobenzene has a molecular weight of 230.06 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethyl-5-nitrobenzene is sourced from PubChem (CID 7022096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).