2,2-dibromo-1-methylcyclopropane-1-carbonitrile

C5H5Br2N — CID 594146

IUPAC2,2-dibromo-1-methylcyclopropane-1-carbonitrile
SMILESCC1(C#N)CC1(Br)Br
InChIInChI=1S/C5H5Br2N/c1-4(3-8)2-5(4,6)7/h2H2,1H3
InChIKeyUSNDLMWKPKVOAR-UHFFFAOYSA-N
MW238.91 g/mol
LogP2.41
Rot. Bonds

About 2,2-dibromo-1-methylcyclopropane-1-carbonitrile

2,2-dibromo-1-methylcyclopropane-1-carbonitrile (PubChem CID 594146) has the molecular formula C5H5Br2N and a molecular weight of 238.91 g/mol. Its IUPAC name is 2,2-dibromo-1-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dibromo-1-methylcyclopropane-1-carbonitrile
PubChem CID594146
Molecular FormulaC5H5Br2N
Molecular Weight238.91 g/mol
Exact Mass236.88
IUPAC Name2,2-dibromo-1-methylcyclopropane-1-carbonitrile
SMILESCC1(C#N)CC1(Br)Br
InChIInChI=1S/C5H5Br2N/c1-4(3-8)2-5(4,6)7/h2H2,1H3
InChIKeyUSNDLMWKPKVOAR-UHFFFAOYSA-N
XLogP2.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.91
LogP ≤ 52.41
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 2,2-dibromo-1-methylcyclopropane-1-carbonitrile?
The IUPAC name of 2,2-dibromo-1-methylcyclopropane-1-carbonitrile (CID 594146) is 2,2-dibromo-1-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-dibromo-1-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-dibromo-1-methylcyclopropane-1-carbonitrile is CC1(C#N)CC1(Br)Br.
What is the InChIKey of 2,2-dibromo-1-methylcyclopropane-1-carbonitrile?
The InChIKey is USNDLMWKPKVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2N/c1-4(3-8)2-5(4,6)7/h2H2,1H3.
What are the key properties of 2,2-dibromo-1-methylcyclopropane-1-carbonitrile?
2,2-dibromo-1-methylcyclopropane-1-carbonitrile has a molecular weight of 238.91 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 594146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).