5-bromo-4,4-dimethyl-3-oxopentanenitrile

C7H10BrNO — CID 87092492

IUPAC5-bromo-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(CBr)C(=O)CC#N
InChIInChI=1S/C7H10BrNO/c1-7(2,5-8)6(10)3-4-9/h3,5H2,1-2H3
InChIKeyBWJXLZJLHPZITD-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.89
Rot. Bonds3

About 5-bromo-4,4-dimethyl-3-oxopentanenitrile

5-bromo-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 87092492) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 5-bromo-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name5-bromo-4,4-dimethyl-3-oxopentanenitrile
PubChem CID87092492
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name5-bromo-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(CBr)C(=O)CC#N
InChIInChI=1S/C7H10BrNO/c1-7(2,5-8)6(10)3-4-9/h3,5H2,1-2H3
InChIKeyBWJXLZJLHPZITD-UHFFFAOYSA-N
XLogP1.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 5-bromo-4,4-dimethyl-3-oxopentanenitrile (CID 87092492) is 5-bromo-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 5-bromo-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 5-bromo-4,4-dimethyl-3-oxopentanenitrile is CC(C)(CBr)C(=O)CC#N.
What is the InChIKey of 5-bromo-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is BWJXLZJLHPZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-7(2,5-8)6(10)3-4-9/h3,5H2,1-2H3.
What are the key properties of 5-bromo-4,4-dimethyl-3-oxopentanenitrile?
5-bromo-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 204.07 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 87092492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).