acetonitrile;bromomethane

C3H6BrN — CID 22594519

IUPACacetonitrile;bromomethane
SMILESCBr.CC#N
InChIInChI=1S/C2H3N.CH3Br/c1-2-3;1-2/h1H3;1H3
InChIKeyFQYLQRIJNUGKSG-UHFFFAOYSA-N
MW135.99 g/mol
LogP1.54
Rot. Bonds

About acetonitrile;bromomethane

acetonitrile;bromomethane (PubChem CID 22594519) has the molecular formula C3H6BrN and a molecular weight of 135.99 g/mol. Its IUPAC name is acetonitrile;bromomethane.

Molecular Properties

Compound Nameacetonitrile;bromomethane
PubChem CID22594519
Molecular FormulaC3H6BrN
Molecular Weight135.99 g/mol
Exact Mass134.97
IUPAC Nameacetonitrile;bromomethane
SMILESCBr.CC#N
InChIInChI=1S/C2H3N.CH3Br/c1-2-3;1-2/h1H3;1H3
InChIKeyFQYLQRIJNUGKSG-UHFFFAOYSA-N
XLogP1.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.99
LogP ≤ 51.54
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 acetonitrile;bromomethane?
The IUPAC name of acetonitrile;bromomethane (CID 22594519) is acetonitrile;bromomethane.
What is the SMILES notation for acetonitrile;bromomethane?
The canonical SMILES for acetonitrile;bromomethane is CBr.CC#N.
What is the InChIKey of acetonitrile;bromomethane?
The InChIKey is FQYLQRIJNUGKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH3Br/c1-2-3;1-2/h1H3;1H3.
What are the key properties of acetonitrile;bromomethane?
acetonitrile;bromomethane has a molecular weight of 135.99 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bromomethane is sourced from PubChem (CID 22594519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).