5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile

C8H13NO — CID 125493996

IUPAC5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile
SMILESC[C@@H]1O[C@@H]1CCCCC#N
InChIInChI=1S/C8H13NO/c1-7-8(10-7)5-3-2-4-6-9/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyRSNDLWPTJSYDNN-JGVFFNPUSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds4

About 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile

5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile (PubChem CID 125493996) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile.

Molecular Properties

Compound Name5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile
PubChem CID125493996
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile
SMILESC[C@@H]1O[C@@H]1CCCCC#N
InChIInChI=1S/C8H13NO/c1-7-8(10-7)5-3-2-4-6-9/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyRSNDLWPTJSYDNN-JGVFFNPUSA-N
XLogP1.86
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile?
The IUPAC name of 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile (CID 125493996) is 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile.
What is the SMILES notation for 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile?
The canonical SMILES for 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile is C[C@@H]1O[C@@H]1CCCCC#N.
What is the InChIKey of 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile?
The InChIKey is RSNDLWPTJSYDNN-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-8(10-7)5-3-2-4-6-9/h7-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile?
5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile is sourced from PubChem (CID 125493996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).