2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile

C10H9BrN2O2 — CID 170357683

IUPAC2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H9BrN2O2/c1-10(2,6-12)7-3-4-9(13(14)15)8(11)5-7/h3-5H,1-2H3
InChIKeyXCLUWFPPFJOURI-UHFFFAOYSA-N
MW269.10 g/mol
LogP3.16
Rot. Bonds2

About 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile

2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile (PubChem CID 170357683) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
PubChem CID170357683
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H9BrN2O2/c1-10(2,6-12)7-3-4-9(13(14)15)8(11)5-7/h3-5H,1-2H3
InChIKeyXCLUWFPPFJOURI-UHFFFAOYSA-N
XLogP3.16
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
CID 164905537
(2R)-2-amino-2-(3-bromo-4-nitrophenyl)propanoic acid
CID 90098257
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanenitrile
CID 71188452
2-bromo-1-nitro-4-(4-nitrophenyl)benzene
CID 71385035
2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
1-bromo-2,4,5-trinitrobenzene
CID 13333986
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile (CID 170357683) is 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile?
The InChIKey is XCLUWFPPFJOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-10(2,6-12)7-3-4-9(13(14)15)8(11)5-7/h3-5H,1-2H3.
What are the key properties of 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile?
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile has a molecular weight of 269.10 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 170357683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).