N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide

C10H14N2O — CID 130736762

IUPACN-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide
SMILESCC[C@@H](C#N)NC(=O)C=C1CCC1
InChIInChI=1S/C10H14N2O/c1-2-9(7-11)12-10(13)6-8-4-3-5-8/h6,9H,2-5H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyLEOVJEPKLNOTSJ-VIFPVBQESA-N
MW178.23 g/mol
LogP1.52
Rot. Bonds3

About N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide

N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide (PubChem CID 130736762) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide
PubChem CID130736762
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC NameN-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide
SMILESCC[C@@H](C#N)NC(=O)C=C1CCC1
InChIInChI=1S/C10H14N2O/c1-2-9(7-11)12-10(13)6-8-4-3-5-8/h6,9H,2-5H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyLEOVJEPKLNOTSJ-VIFPVBQESA-N
XLogP1.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide?
The IUPAC name of N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide (CID 130736762) is N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide.
What is the SMILES notation for N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide?
The canonical SMILES for N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide is CC[C@@H](C#N)NC(=O)C=C1CCC1.
What is the InChIKey of N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide?
The InChIKey is LEOVJEPKLNOTSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-9(7-11)12-10(13)6-8-4-3-5-8/h6,9H,2-5H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide?
N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide has a molecular weight of 178.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanopropyl]-2-cyclobutylideneacetamide is sourced from PubChem (CID 130736762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).