5-bromo-2-methylpentanenitrile

C6H10BrN — CID 134895387

IUPAC5-bromo-2-methylpentanenitrile
SMILESCC(C#N)CCCBr
InChIInChI=1S/C6H10BrN/c1-6(5-8)3-2-4-7/h6H,2-4H2,1H3
InChIKeyNCIBDPODFCNQEB-UHFFFAOYSA-N
MW176.06 g/mol
LogP2.32
Rot. Bonds3

About 5-bromo-2-methylpentanenitrile

5-bromo-2-methylpentanenitrile (PubChem CID 134895387) has the molecular formula C6H10BrN and a molecular weight of 176.06 g/mol. Its IUPAC name is 5-bromo-2-methylpentanenitrile.

Molecular Properties

Compound Name5-bromo-2-methylpentanenitrile
PubChem CID134895387
Molecular FormulaC6H10BrN
Molecular Weight176.06 g/mol
Exact Mass175.00
IUPAC Name5-bromo-2-methylpentanenitrile
SMILESCC(C#N)CCCBr
InChIInChI=1S/C6H10BrN/c1-6(5-8)3-2-4-7/h6H,2-4H2,1H3
InChIKeyNCIBDPODFCNQEB-UHFFFAOYSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.06
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-methylpentanenitrile?
The IUPAC name of 5-bromo-2-methylpentanenitrile (CID 134895387) is 5-bromo-2-methylpentanenitrile.
What is the SMILES notation for 5-bromo-2-methylpentanenitrile?
The canonical SMILES for 5-bromo-2-methylpentanenitrile is CC(C#N)CCCBr.
What is the InChIKey of 5-bromo-2-methylpentanenitrile?
The InChIKey is NCIBDPODFCNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN/c1-6(5-8)3-2-4-7/h6H,2-4H2,1H3.
What are the key properties of 5-bromo-2-methylpentanenitrile?
5-bromo-2-methylpentanenitrile has a molecular weight of 176.06 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpentanenitrile is sourced from PubChem (CID 134895387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).