acetic acid;2-piperidin-4-ylideneacetonitrile

C9H14N2O2 — CID 174764175

IUPACacetic acid;2-piperidin-4-ylideneacetonitrile
SMILESCC(=O)O.N#CC=C1CCNCC1
InChIInChI=1S/C7H10N2.C2H4O2/c8-4-1-7-2-5-9-6-3-7;1-2(3)4/h1,9H,2-3,5-6H2;1H3,(H,3,4)
InChIKeyKHGXGLYAGCYVHU-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.91
Rot. Bonds

About acetic acid;2-piperidin-4-ylideneacetonitrile

acetic acid;2-piperidin-4-ylideneacetonitrile (PubChem CID 174764175) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is acetic acid;2-piperidin-4-ylideneacetonitrile.

Molecular Properties

Compound Nameacetic acid;2-piperidin-4-ylideneacetonitrile
PubChem CID174764175
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameacetic acid;2-piperidin-4-ylideneacetonitrile
SMILESCC(=O)O.N#CC=C1CCNCC1
InChIInChI=1S/C7H10N2.C2H4O2/c8-4-1-7-2-5-9-6-3-7;1-2(3)4/h1,9H,2-3,5-6H2;1H3,(H,3,4)
InChIKeyKHGXGLYAGCYVHU-UHFFFAOYSA-N
XLogP0.91
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-piperidin-4-ylideneacetonitrile?
The IUPAC name of acetic acid;2-piperidin-4-ylideneacetonitrile (CID 174764175) is acetic acid;2-piperidin-4-ylideneacetonitrile.
What is the SMILES notation for acetic acid;2-piperidin-4-ylideneacetonitrile?
The canonical SMILES for acetic acid;2-piperidin-4-ylideneacetonitrile is CC(=O)O.N#CC=C1CCNCC1.
What is the InChIKey of acetic acid;2-piperidin-4-ylideneacetonitrile?
The InChIKey is KHGXGLYAGCYVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C2H4O2/c8-4-1-7-2-5-9-6-3-7;1-2(3)4/h1,9H,2-3,5-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-piperidin-4-ylideneacetonitrile?
acetic acid;2-piperidin-4-ylideneacetonitrile has a molecular weight of 182.22 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-piperidin-4-ylideneacetonitrile is sourced from PubChem (CID 174764175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).