trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile

C11H11NO — CID 58725201

IUPACtrans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C11H11NO/c12-8-11(6-10(11)7-13)9-4-2-1-3-5-9/h1-5,10,13H,6-7H2/t10-,11-/m1/s1
InChIKeyYDIYUDSRGPPHKA-GHMZBOCLSA-N
MW173.22 g/mol
LogP1.46
Rot. Bonds2

About trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile

trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile (PubChem CID 58725201) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile
PubChem CID58725201
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Nametrans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C11H11NO/c12-8-11(6-10(11)7-13)9-4-2-1-3-5-9/h1-5,10,13H,6-7H2/t10-,11-/m1/s1
InChIKeyYDIYUDSRGPPHKA-GHMZBOCLSA-N
XLogP1.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile (CID 58725201) is trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile is N#C[C@@]1(c2ccccc2)C[C@@H]1CO.
What is the InChIKey of trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile?
The InChIKey is YDIYUDSRGPPHKA-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H11NO/c12-8-11(6-10(11)7-13)9-4-2-1-3-5-9/h1-5,10,13H,6-7H2/t10-,11-/m1/s1.
What are the key properties of trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile?
trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile has a molecular weight of 173.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 58725201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).