2-cyano-N-[(1S)-1-cyanopropyl]propanamide

C8H11N3O — CID 131154745

IUPAC2-cyano-N-[(1S)-1-cyanopropyl]propanamide
SMILESCC[C@@H](C#N)NC(=O)C(C)C#N
InChIInChI=1S/C8H11N3O/c1-3-7(5-10)11-8(12)6(2)4-9/h6-7H,3H2,1-2H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyFEZBCWHLACPGQT-MLWJPKLSSA-N
MW165.20 g/mol
LogP0.56
Rot. Bonds3

About 2-cyano-N-[(1S)-1-cyanopropyl]propanamide

2-cyano-N-[(1S)-1-cyanopropyl]propanamide (PubChem CID 131154745) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-cyano-N-[(1S)-1-cyanopropyl]propanamide.

Molecular Properties

Compound Name2-cyano-N-[(1S)-1-cyanopropyl]propanamide
PubChem CID131154745
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-cyano-N-[(1S)-1-cyanopropyl]propanamide
SMILESCC[C@@H](C#N)NC(=O)C(C)C#N
InChIInChI=1S/C8H11N3O/c1-3-7(5-10)11-8(12)6(2)4-9/h6-7H,3H2,1-2H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyFEZBCWHLACPGQT-MLWJPKLSSA-N
XLogP0.56
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1S)-1-cyanopropyl]propanamide?
The IUPAC name of 2-cyano-N-[(1S)-1-cyanopropyl]propanamide (CID 131154745) is 2-cyano-N-[(1S)-1-cyanopropyl]propanamide.
What is the SMILES notation for 2-cyano-N-[(1S)-1-cyanopropyl]propanamide?
The canonical SMILES for 2-cyano-N-[(1S)-1-cyanopropyl]propanamide is CC[C@@H](C#N)NC(=O)C(C)C#N.
What is the InChIKey of 2-cyano-N-[(1S)-1-cyanopropyl]propanamide?
The InChIKey is FEZBCWHLACPGQT-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-7(5-10)11-8(12)6(2)4-9/h6-7H,3H2,1-2H3,(H,11,12)/t6?,7-/m0/s1.
What are the key properties of 2-cyano-N-[(1S)-1-cyanopropyl]propanamide?
2-cyano-N-[(1S)-1-cyanopropyl]propanamide has a molecular weight of 165.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1S)-1-cyanopropyl]propanamide is sourced from PubChem (CID 131154745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).