trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile

C5H6BrN — CID 124583373

IUPACtrans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@H]1C[C@@H]1CBr
InChIInChI=1S/C5H6BrN/c6-2-4-1-5(4)3-7/h4-5H,1-2H2/t4-,5-/m1/s1
InChIKeyKEMARSIEULTSMK-RFZPGFLSSA-N
MW160.01 g/mol
LogP1.54
Rot. Bonds1

About trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile

trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile (PubChem CID 124583373) has the molecular formula C5H6BrN and a molecular weight of 160.01 g/mol. Its IUPAC name is trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile
PubChem CID124583373
Molecular FormulaC5H6BrN
Molecular Weight160.01 g/mol
Exact Mass158.97
IUPAC Nametrans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@H]1C[C@@H]1CBr
InChIInChI=1S/C5H6BrN/c6-2-4-1-5(4)3-7/h4-5H,1-2H2/t4-,5-/m1/s1
InChIKeyKEMARSIEULTSMK-RFZPGFLSSA-N
XLogP1.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
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 trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile (CID 124583373) is trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile is N#C[C@H]1C[C@@H]1CBr.
What is the InChIKey of trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile?
The InChIKey is KEMARSIEULTSMK-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H6BrN/c6-2-4-1-5(4)3-7/h4-5H,1-2H2/t4-,5-/m1/s1.
What are the key properties of trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile?
trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile has a molecular weight of 160.01 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124583373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).