cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile

C5H6BrN — CID 11744916

IUPACcis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile
SMILESC[C@@]1(C#N)C[C@@H]1Br
InChIInChI=1S/C5H6BrN/c1-5(3-7)2-4(5)6/h4H,2H2,1H3/t4-,5-/m0/s1
InChIKeyGWLMXYSPZBXXQY-WHFBIAKZSA-N
MW160.01 g/mol
LogP1.68
Rot. Bonds

About cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile

cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile (PubChem CID 11744916) has the molecular formula C5H6BrN and a molecular weight of 160.01 g/mol. Its IUPAC name is cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile
PubChem CID11744916
Molecular FormulaC5H6BrN
Molecular Weight160.01 g/mol
Exact Mass158.97
IUPAC Namecis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile
SMILESC[C@@]1(C#N)C[C@@H]1Br
InChIInChI=1S/C5H6BrN/c1-5(3-7)2-4(5)6/h4H,2H2,1H3/t4-,5-/m0/s1
InChIKeyGWLMXYSPZBXXQY-WHFBIAKZSA-N
XLogP1.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 51.68
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 cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile (CID 11744916) is cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile is C[C@@]1(C#N)C[C@@H]1Br.
What is the InChIKey of cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile?
The InChIKey is GWLMXYSPZBXXQY-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H6BrN/c1-5(3-7)2-4(5)6/h4H,2H2,1H3/t4-,5-/m0/s1.
What are the key properties of cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile?
cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile has a molecular weight of 160.01 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-bromo-1-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 11744916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).