5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile

C13H15BrN2O2 — CID 115500794

IUPAC5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile
SMILESCC(C)(C)C(Br)Cc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H15BrN2O2/c1-13(2,3)12(14)7-9-4-5-11(16(17)18)10(6-9)8-15/h4-6,12H,7H2,1-3H3
InChIKeyOFPXGESYUJGXHH-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.82
Rot. Bonds3

About 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile

5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile (PubChem CID 115500794) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile
PubChem CID115500794
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile
SMILESCC(C)(C)C(Br)Cc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H15BrN2O2/c1-13(2,3)12(14)7-9-4-5-11(16(17)18)10(6-9)8-15/h4-6,12H,7H2,1-3H3
InChIKeyOFPXGESYUJGXHH-UHFFFAOYSA-N
XLogP3.82
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile (CID 115500794) is 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile is CC(C)(C)C(Br)Cc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile?
The InChIKey is OFPXGESYUJGXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2,3)12(14)7-9-4-5-11(16(17)18)10(6-9)8-15/h4-6,12H,7H2,1-3H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile?
5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile has a molecular weight of 311.18 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).